<?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">2025-09-13T11:36:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
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                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
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                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.03778495"
                        xFract="0.06621627"
                        y3="0.61408325"
                        yFract="0.06845784"
                        z3="5.37917797"
                        zFract="0.24960591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3350324"
                        xFract="0.0668772"
                        y3="2.8603355"
                        yFract="0.31886945"
                        z3="5.5495184"
                        zFract="0.25014268"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64672522"
                        xFract="0.31862528"
                        y3="0.61017519"
                        yFract="0.06802217"
                        z3="5.53422197"
                        zFract="0.24939457"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91282652"
                        xFract="0.31564977"
                        y3="2.86769522"
                        yFract="0.31968991"
                        z3="5.68565718"
                        zFract="0.24911102"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23762899"
                        xFract="0.14323286"
                        y3="1.31577588"
                        yFract="0.14668235"
                        z3="7.52087713"
                        zFract="0.34595208"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52214395"
                        xFract="0.14488819"
                        y3="3.52195725"
                        yFract="0.39262687"
                        z3="7.71989072"
                        zFract="0.34794444"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79239126"
                        xFract="0.3923624"
                        y3="1.27661513"
                        yFract="0.14231672"
                        z3="7.67185436"
                        zFract="0.3457642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09432286"
                        xFract="0.3930283"
                        y3="3.53093171"
                        yFract="0.39362734"
                        z3="7.8969574"
                        zFract="0.34885602"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.65498465"
                        xFract="0.06956375"
                        y3="5.1096334"
                        yFract="0.56962059"
                        z3="5.68425093"
                        zFract="0.24892995"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93604507"
                        xFract="0.06886825"
                        y3="7.35213492"
                        yFract="0.81961407"
                        z3="5.85883972"
                        zFract="0.24972"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2237818"
                        xFract="0.31987313"
                        y3="5.07365709"
                        yFract="0.56560996"
                        z3="5.84279039"
                        zFract="0.24905281"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51083288"
                        xFract="0.31795051"
                        y3="7.3486846"
                        yFract="0.81922943"
                        z3="6.00780323"
                        zFract="0.24931975"/>
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                        id="a29"
                        x3="4.79334323"
                        xFract="0.14210164"
                        y3="5.78494868"
                        yFract="0.64490456"
                        z3="7.85467993"
                        zFract="0.34685219"/>
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                        id="a30"
                        x3="6.08370128"
                        xFract="0.14198219"
                        y3="8.03326138"
                        yFract="0.89554587"
                        z3="8.06901252"
                        zFract="0.34947961"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39115099"
                        xFract="0.39448301"
                        y3="5.7621597"
                        yFract="0.64236405"
                        z3="8.01073039"
                        zFract="0.34675196"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67111424"
                        xFract="0.3925519"
                        y3="8.02500213"
                        yFract="0.89462513"
                        z3="8.21080202"
                        zFract="0.34871271"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
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                        id="a40"
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                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
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                        y3="2.83774448"
                        yFract="0.31635101"
                        z3="5.86599749"
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                        id="a43"
                        x3="8.82003628"
                        xFract="0.81714052"
                        y3="0.63827572"
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                        x3="7.39068559"
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                        xFract="0.89030846"
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                        z3="8.26904337"
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                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
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                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
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                        id="a50"
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                        y3="8.2385734"
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                        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"
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                        y3="5.09519356"
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                        z3="6.16474934"
                        zFract="0.24931244"/>
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                        id="a60"
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                        xFract="0.81756231"
                        y3="7.33434146"
                        yFract="0.81763046"
                        z3="6.32312968"
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                        id="a61"
                        x3="9.96259758"
                        xFract="0.64279864"
                        y3="5.76669864"
                        yFract="0.64287005"
                        z3="8.14958335"
                        zFract="0.3458713"/>
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                        yFract="0.8917404"
                        z3="8.42601912"
                        zFract="0.35144336"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57189682"
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                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a78" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
               </bondArray>
               <formula concise="H7Cl7Cu64">
                  <atomArray count="7 7 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4315.114999999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">760.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="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 7 7</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="7280">-16.8688 -16.7136 -16.5208 -16.4062 -16.3832 -16.2527 -16.1479 -10.1298 -9.3327 -9.0706 -8.8542 -8.6169 -8.2426 -8.2080 -8.0652 -7.8751 -7.8547 -7.8396 -7.8254 -7.6498 -7.5214 -7.4116 -7.1530 -7.1200 -6.9671 -6.7381 -6.6176 -6.5983 -6.5446 -6.3549 -6.2755 -6.2599 -6.2211 -6.1613 -6.0932 -6.0677 -6.0307 -5.9997 -5.9619 -5.9456 -5.9309 -5.8996 -5.8457 -5.8383 -5.7971 -5.7764 -5.7609 -5.7555 -5.7287 -5.7263 -5.6898 -5.6401 -5.6303 -5.6036 -5.5602 -5.5563 -5.5441 -5.5354 -5.5265 -5.5188 -5.5089 -5.5039 -5.4983 -5.4900 -5.4863 -5.4830 -5.4646 -5.4452 -5.4301 -5.4115 -5.3998 -5.3835 -5.3729 -5.3663 -5.3612 -5.3568 -5.3509 -5.3479 -5.3370 -5.3104 -5.2849 -5.2694 -5.2390 -5.2188 -5.1912 -5.1833 -5.1423 -5.1194 -5.1037 -5.0988 -5.0863 -5.0767 -5.0729 -5.0602 -5.0525 -5.0405 -5.0329 -5.0082 -5.0027 -4.9961 -4.9905 -4.9807 -4.9676 -4.9583 -4.9521 -4.9437 -4.9232 -4.9090 -4.9010 -4.8771 -4.8695 -4.8599 -4.8480 -4.8422 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03741"
                           xFract="0.06619631"
                           y3="0.61379"
                           yFract="0.06842515"
                           z3="5.3783"
                           zFract="0.24956609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33531"
                           xFract="0.06686658"
                           y3="2.86101"
                           yFract="0.31894464"
                           z3="5.54773"
                           zFract="0.25005643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6467"
                           xFract="0.31862035"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.5344"
                           zFract="0.24940296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91307"
                           xFract="0.31566638"
                           y3="2.86782"
                           yFract="0.31970382"
                           z3="5.6854"
                           zFract="0.24909798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23688"
                           xFract="0.1423989"
                           y3="1.32949"
                           yFract="0.1482112"
                           z3="7.50876"
                           zFract="0.34536002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52439"
                           xFract="0.14492467"
                           y3="3.52521"
                           yFract="0.39298949"
                           z3="7.71704"
                           zFract="0.34779812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79362"
                           xFract="0.39266582"
                           y3="1.27329"
                           yFract="0.14194603"
                           z3="7.66518"
                           zFract="0.34545151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09591"
                           xFract="0.39314072"
                           y3="3.53167"
                           yFract="0.39370964"
                           z3="7.89773"
                           zFract="0.34888663"/>
                     <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="3.65456"
                           xFract="0.06958731"
                           y3="5.10847"
                           yFract="0.56949089"
                           z3="5.68236"
                           zFract="0.24884396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93651"
                           xFract="0.06889403"
                           y3="7.35248"
                           yFract="0.81965254"
                           z3="5.85687"
                           zFract="0.24962521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22293"
                           xFract="0.31975564"
                           y3="5.07429"
                           yFract="0.56568052"
                           z3="5.84164"
                           zFract="0.24899997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51056"
                           xFract="0.31795049"
                           y3="7.34821"
                           yFract="0.81917652"
                           z3="6.00936"
                           zFract="0.24939473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79023"
                           xFract="0.14185671"
                           y3="5.78394"
                           yFract="0.64479211"
                           z3="7.85369"
                           zFract="0.34681618"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07844"
                           xFract="0.14177689"
                           y3="8.0278"
                           yFract="0.89493704"
                           z3="8.05447"
                           zFract="0.34881824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39432"
                           xFract="0.39491427"
                           y3="5.75991"
                           yFract="0.64211325"
                           z3="8.00986"
                           zFract="0.34670553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67863"
                           xFract="0.39351065"
                           y3="8.02082"
                           yFract="0.89415891"
                           z3="8.20061"
                           zFract="0.34821746"/>
                     <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="6.23944"
                           xFract="0.56977112"
                           y3="0.60077"
                           yFract="0.06697368"
                           z3="5.70421"
                           zFract="0.24994383"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56819096"
                           y3="2.83699"
                           yFract="0.3162669"
                           z3="5.86489"
                           zFract="0.2501254"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81994"
                           xFract="0.81711765"
                           y3="0.63852"
                           yFract="0.07118204"
                           z3="5.85393"
                           zFract="0.24949396"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12588"
                           xFract="0.81969682"
                           y3="2.86536"
                           yFract="0.31942958"
                           z3="6.01275"
                           zFract="0.24949488"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39139"
                           xFract="0.64378193"
                           y3="1.27322"
                           yFract="0.14193823"
                           z3="7.93149"
                           zFract="0.35051214"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64957"
                           xFract="0.63850361"
                           y3="3.55842"
                           yFract="0.39669173"
                           z3="7.98426"
                           zFract="0.3455532"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98101"
                           xFract="0.89208612"
                           y3="1.3096"
                           yFract="0.14599386"
                           z3="8.05917"
                           zFract="0.34899906"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24985"
                           xFract="0.89065978"
                           y3="3.54399"
                           yFract="0.39508307"
                           z3="8.26717"
                           zFract="0.35141325"/>
                     <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="8.79603"
                           xFract="0.56679001"
                           y3="5.10478"
                           yFract="0.56907953"
                           z3="6.00113"
                           zFract="0.24904423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10464"
                           xFract="0.56792081"
                           y3="7.36235"
                           yFract="0.82075284"
                           z3="6.17397"
                           zFract="0.24964716"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3824"
                           xFract="0.81731892"
                           y3="5.09544"
                           yFract="0.56803831"
                           z3="6.16475"
                           zFract="0.24931144"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66992"
                           xFract="0.81742894"
                           y3="7.33468"
                           yFract="0.8176682"
                           z3="6.32167"
                           zFract="0.24925522"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96421"
                           xFract="0.64320043"
                           y3="5.76227"
                           yFract="0.64237635"
                           z3="8.15098"
                           zFract="0.34593989"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25583"
                           xFract="0.64379952"
                           y3="7.99984"
                           yFract="0.89182006"
                           z3="8.42453"
                           zFract="0.35137369"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57206"
                           xFract="0.8932346"
                           y3="5.79923"
                           yFract="0.64649664"
                           z3="8.30881"
                           zFract="0.34579481"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89099"
                           xFract="0.89804013"
                           y3="8.00859"
                           yFract="0.89279551"
                           z3="8.45042"
                           zFract="0.344976"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.32559"
                           xFract="0.39171151"
                           y3="2.21649"
                           yFract="0.24709372"
                           z3="9.71024"
                           zFract="0.438765"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97149"
                           xFract="0.25953945"
                           y3="5.72097"
                           yFract="0.63777223"
                           z3="9.86904"
                           zFract="0.43853574"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.47664"
                           xFract="0.76149523"
                           y3="2.7833"
                           yFract="0.31028155"
                           z3="9.98987"
                           zFract="0.4390249"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.52026"
                           xFract="0.13392651"
                           y3="0.23462"
                           yFract="0.02615538"
                           z3="9.51765"
                           zFract="0.44397473"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.6868"
                           xFract="0.54813199"
                           y3="6.99136"
                           yFract="0.77939498"
                           z3="10.10438"
                           zFract="0.43678966"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.83892"
                           xFract="0.76332792"
                           y3="8.60311"
                           yFract="0.95907244"
                           z3="10.37787"
                           zFract="0.43789732"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64546"
                           xFract="0.97712153"
                           y3="4.41637"
                           yFract="0.49233577"
                           z3="10.18028"
                           zFract="0.43613158"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.89692"
                           xFract="0.23270552"
                           y3="4.33366"
                           yFract="0.48311528"
                           z3="9.28573"
                           zFract="0.41645055"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.40194"
                           xFract="0.47530912"
                           y3="4.32543"
                           yFract="0.4821978"
                           z3="9.27863"
                           zFract="0.40890127"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.99531"
                           xFract="0.72531688"
                           y3="4.33766"
                           yFract="0.4835612"
                           z3="9.28478"
                           zFract="0.40168762"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.7973"
                           xFract="0.96577761"
                           y3="6.62569"
                           yFract="0.73863018"
                           z3="9.2919"
                           zFract="0.38723137"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.48272"
                           xFract="0.22391013"
                           y3="2.03031"
                           yFract="0.22633843"
                           z3="9.29212"
                           zFract="0.42467938"/>
                     <atom elementType="H"
                           id="a77"
                           x3="7.46505"
                           xFract="0.23949055"
                           y3="8.68189"
                           yFract="0.96785482"
                           z3="9.2299"
                           zFract="0.3991458"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.29861"
                           xFract="0.97896024"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.53442"
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                           yFract="0.31970605"
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                           yFract="0.39302516"
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                           z3="7.66453"
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                           yFract="0.39371745"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" 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 a46" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.0373"
                           xFract="0.06619068"
                           y3="0.6137"
                           yFract="0.06841511"
                           z3="5.37805"
                           zFract="0.24955477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3354"
                           xFract="0.06686473"
                           y3="2.8612"
                           yFract="0.31896582"
                           z3="5.54721"
                           zFract="0.25003134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64669"
                           xFract="0.31861883"
                           y3="0.61023"
                           yFract="0.06802828"
                           z3="5.53445"
                           zFract="0.24940533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91314"
                           xFract="0.31567092"
                           y3="2.86786"
                           yFract="0.31970828"
                           z3="5.68532"
                           zFract="0.24909394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23667"
                           xFract="0.14215648"
                           y3="1.33349"
                           yFract="0.14865712"
                           z3="7.50524"
                           zFract="0.34518798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52504"
                           xFract="0.14493475"
                           y3="3.52616"
                           yFract="0.39309539"
                           z3="7.71621"
                           zFract="0.34775552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79398"
                           xFract="0.39275449"
                           y3="1.27232"
                           yFract="0.1418379"
                           z3="7.66324"
                           zFract="0.34536063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09637"
                           xFract="0.39317297"
                           y3="3.53189"
                           yFract="0.39373417"
                           z3="7.89796"
                           zFract="0.34889578"/>
                     <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="3.65444"
                           xFract="0.06959459"
                           y3="5.10813"
                           yFract="0.56945299"
                           z3="5.68181"
                           zFract="0.24881894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93665"
                           xFract="0.06890145"
                           y3="7.35259"
                           yFract="0.8196648"
                           z3="5.85629"
                           zFract="0.24959728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22269"
                           xFract="0.31972189"
                           y3="5.07448"
                           yFract="0.5657017"
                           z3="5.84131"
                           zFract="0.24898479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51048"
                           xFract="0.31795053"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="6.00981"
                           zFract="0.24941641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78932"
                           xFract="0.14178485"
                           y3="5.78365"
                           yFract="0.64475978"
                           z3="7.8534"
                           zFract="0.34680562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07691"
                           xFract="0.14171729"
                           y3="8.02621"
                           yFract="0.89475978"
                           z3="8.05024"
                           zFract="0.34862587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39524"
                           xFract="0.3950393"
                           y3="5.75926"
                           yFract="0.64204079"
                           z3="8.00961"
                           zFract="0.34669218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68082"
                           xFract="0.39379009"
                           y3="8.0196"
                           yFract="0.8940229"
                           z3="8.19764"
                           zFract="0.34807314"/>
                     <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="6.23945"
                           xFract="0.56977487"
                           y3="0.60072"
                           yFract="0.06696811"
                           z3="5.70431"
                           zFract="0.2499486"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56820318"
                           y3="2.83677"
                           yFract="0.31624237"
                           z3="5.86456"
                           zFract="0.25011021"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81992"
                           xFract="0.81711183"
                           y3="0.63859"
                           yFract="0.07118985"
                           z3="5.85409"
                           zFract="0.24950145"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12553"
                           xFract="0.81966188"
                           y3="2.86538"
                           yFract="0.31943181"
                           z3="6.01226"
                           zFract="0.24947276"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3916"
                           xFract="0.64381667"
                           y3="1.27296"
                           yFract="0.14190925"
                           z3="7.93067"
                           zFract="0.35047331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6474"
                           xFract="0.63821222"
                           y3="3.55989"
                           yFract="0.3968556"
                           z3="7.98448"
                           zFract="0.34556738"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98106"
                           xFract="0.89209873"
                           y3="1.30946"
                           yFract="0.14597826"
                           z3="8.05762"
                           zFract="0.34892607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2509"
                           xFract="0.89076128"
                           y3="3.54399"
                           yFract="0.39508307"
                           z3="8.26662"
                           zFract="0.35138429"/>
                     <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="8.79607"
                           xFract="0.56678499"
                           y3="5.10494"
                           yFract="0.56909737"
                           z3="6.00055"
                           zFract="0.2490165"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10484"
                           xFract="0.56794569"
                           y3="7.36225"
                           yFract="0.8207417"
                           z3="6.17378"
                           zFract="0.24963779"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38246"
                           xFract="0.81732083"
                           y3="5.09551"
                           yFract="0.56804612"
                           z3="6.16475"
                           zFract="0.24931115"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66958"
                           xFract="0.81739108"
                           y3="7.33477"
                           yFract="0.81767823"
                           z3="6.32124"
                           zFract="0.24923578"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96469"
                           xFract="0.64331846"
                           y3="5.76098"
                           yFract="0.64223254"
                           z3="8.15138"
                           zFract="0.34595952"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25565"
                           xFract="0.64377046"
                           y3="8.00005"
                           yFract="0.89184347"
                           z3="8.42409"
                           zFract="0.35135311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57211"
                           xFract="0.89321556"
                           y3="5.79966"
                           yFract="0.64654457"
                           z3="8.30859"
                           zFract="0.34578357"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03687"
                           xFract="0.06616799"
                           y3="0.61336"
                           yFract="0.06837721"
                           z3="5.37702"
                           zFract="0.24950801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33572"
                           xFract="0.06685235"
                           y3="2.86198"
                           yFract="0.31905278"
                           z3="5.54512"
                           zFract="0.24993057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64666"
                           xFract="0.31861316"
                           y3="0.61028"
                           yFract="0.06803385"
                           z3="5.53466"
                           zFract="0.24941524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91342"
                           xFract="0.31568966"
                           y3="2.86801"
                           yFract="0.319725"
                           z3="5.68502"
                           zFract="0.24907874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2358"
                           xFract="0.14118443"
                           y3="1.34948"
                           yFract="0.15043968"
                           z3="7.49112"
                           zFract="0.34449803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52766"
                           xFract="0.14497755"
                           y3="3.52995"
                           yFract="0.3935179"
                           z3="7.71289"
                           zFract="0.34758509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7954"
                           xFract="0.39310666"
                           y3="1.26845"
                           yFract="0.14140647"
                           z3="7.65546"
                           zFract="0.34499617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09822"
                           xFract="0.39330404"
                           y3="3.53275"
                           yFract="0.39383004"
                           z3="7.89886"
                           zFract="0.34893144"/>
                     <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="3.65394"
                           xFract="0.06962122"
                           y3="5.10678"
                           yFract="0.56930249"
                           z3="5.67961"
                           zFract="0.24871891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93719"
                           xFract="0.06893144"
                           y3="7.35299"
                           yFract="0.81970939"
                           z3="5.8540"
                           zFract="0.24948708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2217"
                           xFract="0.3195851"
                           y3="5.07522"
                           yFract="0.56578419"
                           z3="5.83997"
                           zFract="0.24892323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51017"
                           xFract="0.31795166"
                           y3="7.34751"
                           yFract="0.81909849"
                           z3="6.01162"
                           zFract="0.24950358"/>
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                           id="a29"
                           x3="4.7857"
                           xFract="0.14150045"
                           y3="5.78247"
                           yFract="0.64462824"
                           z3="7.85224"
                           zFract="0.34676334"/>
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                           id="a30"
                           x3="6.07078"
                           xFract="0.14147846"
                           y3="8.01984"
                           yFract="0.89404966"
                           z3="8.0333"
                           zFract="0.34785548"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39894"
                           xFract="0.39554245"
                           y3="5.75664"
                           yFract="0.64174872"
                           z3="8.00859"
                           zFract="0.34663778"/>
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                           id="a32"
                           x3="8.68958"
                           xFract="0.39490786"
                           y3="8.01472"
                           yFract="0.89347888"
                           z3="8.18576"
                           zFract="0.34749588"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23948"
                           xFract="0.56978943"
                           y3="0.60051"
                           yFract="0.0669447"
                           z3="5.70471"
                           zFract="0.24996773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56825205"
                           y3="2.83589"
                           yFract="0.31614427"
                           z3="5.86327"
                           zFract="0.25005086"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81981"
                           xFract="0.81708565"
                           y3="0.63887"
                           yFract="0.07122106"
                           z3="5.85472"
                           zFract="0.249531"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12416"
                           xFract="0.81952334"
                           y3="2.86549"
                           yFract="0.31944407"
                           z3="6.01033"
                           zFract="0.24938553"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39243"
                           xFract="0.64395632"
                           y3="1.27189"
                           yFract="0.14178996"
                           z3="7.9274"
                           zFract="0.35031852"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6387"
                           xFract="0.63704361"
                           y3="3.56579"
                           yFract="0.39751333"
                           z3="7.98538"
                           zFract="0.34562506"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98128"
                           xFract="0.89214998"
                           y3="1.30892"
                           yFract="0.14591806"
                           z3="8.05143"
                           zFract="0.34863448"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25511"
                           xFract="0.8911699"
                           y3="3.54396"
                           yFract="0.39507973"
                           z3="8.26443"
                           zFract="0.35126893"/>
                     <atom elementType="Cu"
                           id="a49"
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                  </crystal>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           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="1.03628"
                           xFract="0.0661365"
                           y3="0.6129"
                           yFract="0.06832593"
                           z3="5.37566"
                           zFract="0.24944636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33616"
                           xFract="0.06683713"
                           y3="2.86302"
                           yFract="0.31916872"
                           z3="5.54234"
                           zFract="0.24979648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64661"
                           xFract="0.31860499"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.53493"
                           zFract="0.24942801"/>
                     <atom elementType="Cu"
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                           xFract="0.31571528"
                           y3="2.86821"
                           yFract="0.3197473"
                           z3="5.68462"
                           zFract="0.24905845"/>
                     <atom elementType="Cu"
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                           xFract="0.13988894"
                           y3="1.37079"
                           yFract="0.15281531"
                           z3="7.4723"
                           zFract="0.34357843"/>
                     <atom elementType="Cu"
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                           xFract="0.14503392"
                           y3="3.53501"
                           yFract="0.39408199"
                           z3="7.70846"
                           zFract="0.3473577"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.39357838"
                           y3="1.26328"
                           yFract="0.14083012"
                           z3="7.64509"
                           zFract="0.34451035"/>
                     <atom elementType="Cu"
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                           xFract="0.39347798"
                           y3="3.5339"
                           yFract="0.39395824"
                           z3="7.90007"
                           zFract="0.34897948"/>
                     <atom elementType="Cu"
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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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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           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"/>
                     <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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                           id="a22"
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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"/>
                     <atom elementType="Cu"
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                           xFract="0.06965793"
                           y3="5.10497"
                           yFract="0.56910072"
                           z3="5.67667"
                           zFract="0.24858522"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.0689705"
                           y3="7.35354"
                           yFract="0.81977071"
                           z3="5.85093"
                           zFract="0.24933933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22038"
                           xFract="0.31940309"
                           y3="5.0762"
                           yFract="0.56589344"
                           z3="5.83818"
                           zFract="0.248841"/>
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                           id="a28"
                           x3="7.50974"
                           xFract="0.31795119"
                           y3="7.34677"
                           yFract="0.81901599"
                           z3="6.01403"
                           zFract="0.24961969"/>
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                           id="a29"
                           x3="4.78086"
                           xFract="0.14111978"
                           y3="5.7809"
                           yFract="0.64445321"
                           z3="7.8507"
                           zFract="0.34670732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06261"
                           xFract="0.14116017"
                           y3="8.01135"
                           yFract="0.89310319"
                           z3="8.01071"
                           zFract="0.34682812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40386"
                           xFract="0.39621128"
                           y3="5.75316"
                           yFract="0.64136077"
                           z3="8.00724"
                           zFract="0.34656575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70126"
                           xFract="0.39639786"
                           y3="8.00822"
                           yFract="0.89275426"
                           z3="8.16993"
                           zFract="0.34672665"/>
                     <atom elementType="Cu"
                           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"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.60024"
                           yFract="0.0669146"
                           z3="5.70524"
                           zFract="0.24999305"/>
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                           id="a42"
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                           xFract="0.56831702"
                           y3="2.83472"
                           yFract="0.31601384"
                           z3="5.86154"
                           zFract="0.24997124"/>
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                           id="a43"
                           x3="8.81966"
                           xFract="0.8170506"
                           y3="0.63924"
                           yFract="0.07126231"
                           z3="5.85557"
                           zFract="0.24957089"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12232"
                           xFract="0.8193377"
                           y3="2.86563"
                           yFract="0.31945968"
                           z3="6.00775"
                           zFract="0.24926896"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39353"
                           xFract="0.64414206"
                           y3="1.27046"
                           yFract="0.14163055"
                           z3="7.92303"
                           zFract="0.35011169"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6271"
                           xFract="0.63548527"
                           y3="3.57366"
                           yFract="0.39839068"
                           z3="7.98657"
                           zFract="0.3457015"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98156"
                           xFract="0.89221703"
                           y3="1.3082"
                           yFract="0.14583779"
                           z3="8.04317"
                           zFract="0.34824542"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26073"
                           xFract="0.89171538"
                           y3="3.54392"
                           yFract="0.39507527"
                           z3="8.26151"
                           zFract="0.3511151"/>
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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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                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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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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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56673787"
                           y3="5.10645"
                           yFract="0.56926571"
                           z3="5.99517"
                           zFract="0.24875921"/>
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                           y3="7.36127"
                           yFract="0.82063245"
                           z3="6.17201"
                           zFract="0.24955061"/>
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                           xFract="0.81733928"
                           y3="5.09617"
                           yFract="0.56811969"
                           z3="6.16476"
                           zFract="0.24930887"/>
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                           xFract="0.8170297"
                           y3="7.33569"
                           yFract="0.8177808"
                           z3="6.31727"
                           zFract="0.24905632"/>
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                           z3="8.15517"
                           zFract="0.34614565"/>
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                           y3="8.0020"
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                           z3="8.42003"
                           zFract="0.35116316"/>
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                           xFract="0.89303845"
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                           yFract="0.64698938"
                           z3="8.3065"
                           zFract="0.34567704"/>
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                           y3="8.01604"
                           yFract="0.89362603"
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                           xFract="0.39902893"
                           y3="2.21583"
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                           xFract="0.76025133"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.9">
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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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                           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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03614"
                           xFract="0.06612908"
                           y3="0.61279"
                           yFract="0.06831367"
                           z3="5.37533"
                           zFract="0.24943139"/>
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                           x3="2.33627"
                           xFract="0.06683388"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.54166"
                           zFract="0.24976369"/>
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                           x3="3.6466"
                           xFract="0.31860291"
                           y3="0.61036"
                           yFract="0.06804277"
                           z3="5.5350"
                           zFract="0.24943131"/>
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                           x3="4.91389"
                           xFract="0.31572121"
                           y3="2.86826"
                           yFract="0.31975287"
                           z3="5.68452"
                           zFract="0.24905339"/>
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                           x3="2.23436"
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                           y3="1.37594"
                           yFract="0.15338943"
                           z3="7.46776"
                           zFract="0.34335658"/>
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                           xFract="0.14504737"
                           y3="3.53623"
                           yFract="0.39421799"
                           z3="7.70739"
                           zFract="0.34730279"/>
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                           xFract="0.39369171"
                           y3="1.26204"
                           yFract="0.14069189"
                           z3="7.64259"
                           zFract="0.34439322"/>
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                           xFract="0.39351946"
                           y3="3.53418"
                           yFract="0.39398946"
                           z3="7.90036"
                           zFract="0.34899098"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.10454"
                           yFract="0.56905278"
                           z3="5.67596"
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                           yFract="0.8197852"
                           z3="5.85019"
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                           y3="5.07644"
                           yFract="0.5659202"
                           z3="5.83775"
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                           y3="7.34659"
                           yFract="0.81899592"
                           z3="6.01462"
                           zFract="0.2496481"/>
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                           xFract="0.14102875"
                           y3="5.78052"
                           yFract="0.64441085"
                           z3="7.85033"
                           zFract="0.34669386"/>
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                           y3="8.0093"
                           yFract="0.89287466"
                           z3="8.00525"
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                           y3="5.75231"
                           yFract="0.64126601"
                           z3="8.00692"
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                           y3="8.00665"
                           yFract="0.89257924"
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                           xFract="0.66843382"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03554"
                           xFract="0.06604942"
                           y3="0.61318"
                           yFract="0.06835715"
                           z3="5.37177"
                           zFract="0.24926461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33658"
                           xFract="0.06671391"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53574"
                           zFract="0.24947916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64742"
                           xFract="0.31865941"
                           y3="0.61077"
                           yFract="0.06808848"
                           z3="5.53024"
                           zFract="0.24920382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91535"
                           xFract="0.31585901"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.68365"
                           zFract="0.24900806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23552"
                           xFract="0.13989848"
                           y3="1.37215"
                           yFract="0.15296692"
                           z3="7.48935"
                           zFract="0.34437752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53427"
                           xFract="0.14545879"
                           y3="3.53279"
                           yFract="0.3938345"
                           z3="7.71681"
                           zFract="0.3477461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79336"
                           xFract="0.39313048"
                           y3="1.26447"
                           yFract="0.14096278"
                           z3="7.64796"
                           zFract="0.34465508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10219"
                           xFract="0.39350844"
                           y3="3.53598"
                           yFract="0.39419012"
                           z3="7.90508"
                           zFract="0.34920787"/>
                     <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="3.65205"
                           xFract="0.06963899"
                           y3="5.10317"
                           yFract="0.56890005"
                           z3="5.6729"
                           zFract="0.24841402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93768"
                           xFract="0.06894826"
                           y3="7.35354"
                           yFract="0.81977071"
                           z3="5.8457"
                           zFract="0.2490934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21927"
                           xFract="0.31921416"
                           y3="5.07767"
                           yFract="0.56605732"
                           z3="5.83656"
                           zFract="0.24876537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50982"
                           xFract="0.31805777"
                           y3="7.34499"
                           yFract="0.81881756"
                           z3="6.01366"
                           zFract="0.24960499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77945"
                           xFract="0.14117562"
                           y3="5.77744"
                           yFract="0.64406749"
                           z3="7.85358"
                           zFract="0.34685296"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07045"
                           xFract="0.14179752"
                           y3="8.01352"
                           yFract="0.89334511"
                           z3="8.00943"
                           zFract="0.34674153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40445"
                           xFract="0.396476"
                           y3="5.74942"
                           yFract="0.64094383"
                           z3="8.01076"
                           zFract="0.34673626"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72764"
                           xFract="0.39976695"
                           y3="7.99347"
                           yFract="0.89110994"
                           z3="8.14441"
                           zFract="0.34547191"/>
                     <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="6.23969"
                           xFract="0.56984638"
                           y3="0.59985"
                           yFract="0.06687112"
                           z3="5.70534"
                           zFract="0.24999793"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50787"
                           xFract="0.56840066"
                           y3="2.83344"
                           yFract="0.31587115"
                           z3="5.85908"
                           zFract="0.24985702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81955"
                           xFract="0.81702608"
                           y3="0.63949"
                           yFract="0.07129018"
                           z3="5.85548"
                           zFract="0.24956655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12018"
                           xFract="0.81910752"
                           y3="2.86605"
                           yFract="0.3195065"
                           z3="6.00597"
                           zFract="0.24919051"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39522"
                           xFract="0.64441982"
                           y3="1.2684"
                           yFract="0.1414009"
                           z3="7.92029"
                           zFract="0.34998107"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.62058"
                           xFract="0.63461623"
                           y3="3.57796"
                           yFract="0.39887004"
                           z3="7.99803"
                           zFract="0.34625346"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98488"
                           xFract="0.89248353"
                           y3="1.30918"
                           yFract="0.14594704"
                           z3="8.04297"
                           zFract="0.34822478"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26234"
                           xFract="0.89176105"
                           y3="3.5459"
                           yFract="0.395296"
                           z3="8.26126"
                           zFract="0.35109536"/>
                     <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="8.79711"
                           xFract="0.56672948"
                           y3="5.10775"
                           yFract="0.56941063"
                           z3="5.9912"
                           zFract="0.24856795"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10891"
                           xFract="0.56847295"
                           y3="7.35984"
                           yFract="0.82047303"
                           z3="6.17043"
                           zFract="0.24947212"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38391"
                           xFract="0.81738825"
                           y3="5.09682"
                           yFract="0.56819216"
                           z3="6.16421"
                           zFract="0.24927932"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6652"
                           xFract="0.8168905"
                           y3="7.33616"
                           yFract="0.81783319"
                           z3="6.31427"
                           zFract="0.24891746"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97282"
                           xFract="0.64509114"
                           y3="5.74321"
                           yFract="0.64025154"
                           z3="8.16082"
                           zFract="0.34641083"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25355"
                           xFract="0.64343641"
                           y3="8.00241"
                           yFract="0.89210657"
                           z3="8.41994"
                           zFract="0.35115956"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57334"
                           xFract="0.89306679"
                           y3="5.80448"
                           yFract="0.64708191"
                           z3="8.30852"
                           zFract="0.34576867"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89863"
                           xFract="0.8981356"
                           y3="8.02017"
                           yFract="0.89408645"
                           z3="8.44594"
                           zFract="0.34472338"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.41609"
                           xFract="0.40071565"
                           y3="2.21188"
                           yFract="0.2465798"
                           z3="9.78675"
                           zFract="0.44211898"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.92653"
                           xFract="0.25312821"
                           y3="5.75816"
                           yFract="0.64191816"
                           z3="9.96924"
                           zFract="0.44332775"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.42973"
                           xFract="0.75943349"
                           y3="2.73877"
                           yFract="0.30531736"
                           z3="10.1111"
                           zFract="0.44495058"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.25708"
                           xFract="0.10283494"
                           y3="0.33639"
                           yFract="0.03750067"
                           z3="9.92556"
                           zFract="0.46379696"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68153"
                           xFract="0.54679237"
                           y3="7.00631"
                           yFract="0.7810616"
                           z3="10.12448"
                           zFract="0.4377276"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.81971"
                           xFract="0.75961126"
                           y3="8.6366"
                           yFract="0.9628059"
                           z3="10.40444"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0301"
                           xFract="0.06533087"
                           y3="0.61665"
                           yFract="0.06874398"
                           z3="5.3397"
                           zFract="0.24776243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33938"
                           xFract="0.06563516"
                           y3="2.89027"
                           yFract="0.32220654"
                           z3="5.48247"
                           zFract="0.24691884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65478"
                           xFract="0.31916595"
                           y3="0.61446"
                           yFract="0.06849984"
                           z3="5.48742"
                           zFract="0.24715748"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92843"
                           xFract="0.31709339"
                           y3="2.86886"
                           yFract="0.31981976"
                           z3="5.67583"
                           zFract="0.2486007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24593"
                           xFract="0.14279781"
                           y3="1.33806"
                           yFract="0.14916658"
                           z3="7.68373"
                           zFract="0.35356936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55479"
                           xFract="0.14916215"
                           y3="3.50182"
                           yFract="0.39038197"
                           z3="7.8016"
                           zFract="0.35173643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75364"
                           xFract="0.38807261"
                           y3="1.28641"
                           yFract="0.14340865"
                           z3="7.69633"
                           zFract="0.34701368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11048"
                           xFract="0.39341296"
                           y3="3.55213"
                           yFract="0.39599052"
                           z3="7.94757"
                           zFract="0.35116036"/>
                     <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="3.64238"
                           xFract="0.06938561"
                           y3="5.0909"
                           yFract="0.5675322"
                           z3="5.64529"
                           zFract="0.24716062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93395"
                           xFract="0.06865212"
                           y3="7.35238"
                           yFract="0.81964139"
                           z3="5.80528"
                           zFract="0.24720032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21217"
                           xFract="0.31791255"
                           y3="5.08875"
                           yFract="0.56729251"
                           z3="5.82586"
                           zFract="0.24826285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5114"
                           xFract="0.31901125"
                           y3="7.33057"
                           yFract="0.81721002"
                           z3="6.0051"
                           zFract="0.24922091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77723"
                           xFract="0.14250035"
                           y3="5.74972"
                           yFract="0.64097728"
                           z3="7.88285"
                           zFract="0.34828573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15871"
                           xFract="0.14821895"
                           y3="8.05152"
                           yFract="0.89758134"
                           z3="8.04697"
                           zFract="0.34819338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39901"
                           xFract="0.3973984"
                           y3="5.72334"
                           yFract="0.63803644"
                           z3="8.0454"
                           zFract="0.34842877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.93965"
                           xFract="0.42684901"
                           y3="7.87483"
                           yFract="0.87788398"
                           z3="7.94916"
                           zFract="0.33585234"/>
                     <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="6.24108"
                           xFract="0.57014622"
                           y3="0.59687"
                           yFract="0.06653891"
                           z3="5.70506"
                           zFract="0.24998569"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50909"
                           xFract="0.56901949"
                           y3="2.82442"
                           yFract="0.3148656"
                           z3="5.84063"
                           zFract="0.24899865"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81881"
                           xFract="0.81687403"
                           y3="0.64094"
                           yFract="0.07145182"
                           z3="5.85287"
                           zFract="0.2494432"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10494"
                           xFract="0.81744221"
                           y3="2.86951"
                           yFract="0.31989222"
                           z3="5.99556"
                           zFract="0.24873787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40805"
                           xFract="0.64651576"
                           y3="1.25299"
                           yFract="0.139683"
                           z3="7.9052"
                           zFract="0.34925829"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.58714"
                           xFract="0.63018652"
                           y3="3.59952"
                           yFract="0.40127354"
                           z3="8.09865"
                           zFract="0.35105814"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01414"
                           xFract="0.89473497"
                           y3="1.31957"
                           yFract="0.14710532"
                           z3="8.05914"
                           zFract="0.3488854"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26465"
                           xFract="0.89098868"
                           y3="3.56383"
                           yFract="0.39729483"
                           z3="8.26536"
                           zFract="0.35125207"/>
                     <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="8.80256"
                           xFract="0.56670765"
                           y3="5.11763"
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                           z3="7.78468"
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.03458"
                           xFract="0.0656462"
                           y3="0.61877"
                           yFract="0.06898032"
                           z3="5.34742"
                           zFract="0.24810996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34021"
                           xFract="0.06613354"
                           y3="2.88274"
                           yFract="0.3213671"
                           z3="5.4949"
                           zFract="0.24751509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65128"
                           xFract="0.318485"
                           y3="0.62063"
                           yFract="0.06918767"
                           z3="5.49118"
                           zFract="0.24733456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92829"
                           xFract="0.31713317"
                           y3="2.8679"
                           yFract="0.31971274"
                           z3="5.68097"
                           zFract="0.24884506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27327"
                           xFract="0.14659567"
                           y3="1.31726"
                           yFract="0.1468478"
                           z3="7.69481"
                           zFract="0.35404762"/>
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                           id="a14"
                           x3="3.55236"
                           xFract="0.14911995"
                           y3="3.49835"
                           yFract="0.38999514"
                           z3="7.81998"
                           zFract="0.35261585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75373"
                           xFract="0.387772"
                           y3="1.29198"
                           yFract="0.14402959"
                           z3="7.71689"
                           zFract="0.34797351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10034"
                           xFract="0.39286037"
                           y3="3.54443"
                           yFract="0.39513213"
                           z3="7.95919"
                           zFract="0.35175036"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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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                           x3="3.6412"
                           xFract="0.0693554"
                           y3="5.08939"
                           yFract="0.56736386"
                           z3="5.65264"
                           zFract="0.24751309"/>
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                           id="a26"
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                           xFract="0.06857888"
                           y3="7.35208"
                           yFract="0.81960795"
                           z3="5.81525"
                           zFract="0.24767358"/>
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                           id="a27"
                           x3="6.21228"
                           xFract="0.31792707"
                           y3="5.08868"
                           yFract="0.56728471"
                           z3="5.82924"
                           zFract="0.24842201"/>
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                           xFract="0.31867846"
                           y3="7.32913"
                           yFract="0.81704949"
                           z3="6.00229"
                           zFract="0.24910315"/>
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                           x3="4.79216"
                           xFract="0.14393411"
                           y3="5.74989"
                           yFract="0.64099623"
                           z3="7.89103"
                           zFract="0.34862805"/>
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                           xFract="0.14952828"
                           y3="8.05125"
                           yFract="0.89755124"
                           z3="8.05856"
                           zFract="0.34870166"/>
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                           x3="7.38952"
                           xFract="0.39546039"
                           y3="5.74172"
                           yFract="0.64008544"
                           z3="8.05056"
                           zFract="0.34866875"/>
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                           x3="8.85708"
                           xFract="0.4168472"
                           y3="7.91121"
                           yFract="0.88193961"
                           z3="8.0166"
                           zFract="0.3392096"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.23729"
                           xFract="0.56967547"
                           y3="0.59875"
                           yFract="0.06674849"
                           z3="5.70936"
                           zFract="0.25019623"/>
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                           id="a42"
                           x3="7.51043"
                           xFract="0.5690113"
                           y3="2.8269"
                           yFract="0.31514207"
                           z3="5.84658"
                           zFract="0.24927118"/>
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                           id="a43"
                           x3="8.82006"
                           xFract="0.81702818"
                           y3="0.64034"
                           yFract="0.07138494"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04064"
                           xFract="0.06595323"
                           y3="0.62379"
                           yFract="0.06953995"
                           z3="5.34978"
                           zFract="0.24819536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34269"
                           xFract="0.06663871"
                           y3="2.87796"
                           yFract="0.32083423"
                           z3="5.49813"
                           zFract="0.24766821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64767"
                           xFract="0.31745245"
                           y3="0.63294"
                           yFract="0.07055999"
                           z3="5.48264"
                           zFract="0.24692176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9327"
                           xFract="0.31764387"
                           y3="2.86638"
                           yFract="0.31954329"
                           z3="5.68736"
                           zFract="0.24913616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32575"
                           xFract="0.15440353"
                           y3="1.26801"
                           yFract="0.14135742"
                           z3="7.78375"
                           zFract="0.35817193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55533"
                           xFract="0.15036218"
                           y3="3.48115"
                           yFract="0.38807769"
                           z3="7.88295"
                           zFract="0.35560501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73975"
                           xFract="0.38543551"
                           y3="1.30972"
                           yFract="0.14600724"
                           z3="7.77079"
                           zFract="0.35052558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08521"
                           xFract="0.39184097"
                           y3="3.53645"
                           yFract="0.39424252"
                           z3="7.99505"
                           zFract="0.35349812"/>
                     <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="3.63566"
                           xFract="0.06921304"
                           y3="5.08231"
                           yFract="0.56657458"
                           z3="5.65593"
                           zFract="0.24769602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93003"
                           xFract="0.06834206"
                           y3="7.35114"
                           yFract="0.81950316"
                           z3="5.81864"
                           zFract="0.24784362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20995"
                           xFract="0.31748972"
                           y3="5.0925"
                           yFract="0.56771056"
                           z3="5.83145"
                           zFract="0.24852656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50007"
                           xFract="0.3184236"
                           y3="7.32143"
                           yFract="0.81619109"
                           z3="5.99422"
                           zFract="0.24875588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81801"
                           xFract="0.14696432"
                           y3="5.74032"
                           yFract="0.63992937"
                           z3="7.91603"
                           zFract="0.34974818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22738"
                           xFract="0.15414833"
                           y3="8.06428"
                           yFract="0.89900382"
                           z3="8.0926"
                           zFract="0.35012536"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37066"
                           xFract="0.39233176"
                           y3="5.76523"
                           yFract="0.64270633"
                           z3="8.07209"
                           zFract="0.34969904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.78524"
                           xFract="0.40864448"
                           y3="7.93387"
                           yFract="0.88446574"
                           z3="8.0674"
                           zFract="0.34177425"/>
                     <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="6.23102"
                           xFract="0.56894166"
                           y3="0.60105"
                           yFract="0.0670049"
                           z3="5.71694"
                           zFract="0.25056788"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51326"
                           xFract="0.56921822"
                           y3="2.8281"
                           yFract="0.31527585"
                           z3="5.85062"
                           zFract="0.2494515"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82202"
                           xFract="0.81724763"
                           y3="0.6398"
                           yFract="0.07132474"
                           z3="5.8527"
                           zFract="0.24942783"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09136"
                           xFract="0.81581243"
                           y3="2.87522"
                           yFract="0.32052877"
                           z3="6.00318"
                           zFract="0.2491268"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40817"
                           xFract="0.6460981"
                           y3="1.26072"
                           yFract="0.14054473"
                           z3="7.91861"
                           zFract="0.34987731"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69899"
                           xFract="0.64553756"
                           y3="3.51778"
                           yFract="0.39216119"
                           z3="8.13392"
                           zFract="0.35253488"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02163"
                           xFract="0.89424563"
                           y3="1.34142"
                           yFract="0.14954115"
                           z3="8.10039"
                           zFract="0.35077222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2735"
                           xFract="0.89168423"
                           y3="3.56671"
                           yFract="0.39761589"
                           z3="8.28004"
                           zFract="0.35191388"/>
                     <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="8.8042"
                           xFract="0.56700612"
                           y3="5.11511"
                           yFract="0.57023112"
                           z3="5.96934"
                           zFract="0.24750451"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.19636"
                           xFract="0.57981388"
                           y3="7.30784"
                           yFract="0.81467608"
                           z3="6.06315"
                           zFract="0.24424842"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39576"
                           xFract="0.81817832"
                           y3="5.10322"
                           yFract="0.56890563"
                           z3="6.16005"
                           zFract="0.24903829"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6660"
                           xFract="0.81675515"
                           y3="7.33999"
                           yFract="0.81826016"
                           z3="6.29525"
                           zFract="0.24801197"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02307"
                           xFract="0.65002794"
                           y3="5.74178"
                           yFract="0.64009213"
                           z3="8.19931"
                           zFract="0.34808301"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29328"
                           xFract="0.64686985"
                           y3="8.00974"
                           yFract="0.89292371"
                           z3="8.45582"
                           zFract="0.35272441"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58637"
                           xFract="0.89540641"
                           y3="5.78503"
                           yFract="0.64491363"
                           z3="8.35553"
                           zFract="0.34798006"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.91156"
                           xFract="0.89748131"
                           y3="8.05446"
                           yFract="0.89790909"
                           z3="8.49367"
                           zFract="0.34687925"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.51051"
                           xFract="0.4125332"
                           y3="2.16343"
                           yFract="0.24117861"
                           z3="9.97203"
                           zFract="0.45066332"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.76417"
                           xFract="0.23083944"
                           y3="5.87691"
                           yFract="0.65515638"
                           z3="10.22475"
                           zFract="0.45564511"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.24298"
                           xFract="0.74726936"
                           y3="2.63274"
                           yFract="0.29349716"
                           z3="10.36895"
                           zFract="0.45782405"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.13317"
                           xFract="0.09414246"
                           y3="0.27723"
                           yFract="0.03090553"
                           z3="10.10714"
                           zFract="0.47281473"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.69628"
                           xFract="0.54566597"
                           y3="7.05227"
                           yFract="0.78618521"
                           z3="10.1365"
                           zFract="0.43817502"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.76145"
                           xFract="0.74835872"
                           y3="8.73782"
                           yFract="0.97408988"
                           z3="10.39208"
                           zFract="0.43856588"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.5827"
                           xFract="0.97042015"
                           y3="4.4278"
                           yFract="0.49360998"
                           z3="10.33876"
                           zFract="0.44376585"/>
                     <atom elementType="H"
                           id="a72"
                           x3="5.00449"
                           xFract="0.23555704"
                           y3="4.46956"
                           yFract="0.49826538"
                           z3="8.94495"
                           zFract="0.39984555"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.48035"
                           xFract="0.48661029"
                           y3="4.25841"
                           yFract="0.47472643"
                           z3="8.83078"
                           zFract="0.38767101"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.9849"
                           xFract="0.72047173"
                           y3="4.40679"
                           yFract="0.49126779"
                           z3="8.98325"
                           zFract="0.38738518"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.84596"
                           xFract="0.97510816"
                           y3="6.54237"
                           yFract="0.72934169"
                           z3="9.16028"
                           zFract="0.38102429"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.41106"
                           xFract="0.21986854"
                           y3="1.97835"
                           yFract="0.22054594"
                           z3="8.75421"
                           zFract="0.3996107"/>
                     <atom elementType="H"
                           id="a77"
                           x3="7.42951"
                           xFract="0.23851901"
                           y3="8.63752"
                           yFract="0.96290846"
                           z3="8.99999"
                           zFract="0.38848229"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.35451"
                           xFract="0.98532558"
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                  <formula concise="H7Cl7Cu64">
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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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                           zFract="0.24759434"/>
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                           yFract="0.31941509"
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                           z3="7.89966"
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                           z3="7.7916"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a38 a59" 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 a46" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04908"
                           xFract="0.06650808"
                           y3="0.62849"
                           yFract="0.0700639"
                           z3="5.38748"
                           zFract="0.24994069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34367"
                           xFract="0.06784795"
                           y3="2.85789"
                           yFract="0.31859683"
                           z3="5.5464"
                           zFract="0.24997481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65186"
                           xFract="0.31836392"
                           y3="0.62382"
                           yFract="0.06954329"
                           z3="5.52101"
                           zFract="0.24873403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93323"
                           xFract="0.31786724"
                           y3="2.86328"
                           yFract="0.3191977"
                           z3="5.71647"
                           zFract="0.25051233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28835"
                           xFract="0.15384637"
                           y3="1.21294"
                           yFract="0.13521823"
                           z3="7.7696"
                           zFract="0.35770465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54025"
                           xFract="0.1458336"
                           y3="3.53645"
                           yFract="0.39424252"
                           z3="7.9280"
                           zFract="0.35768026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82506"
                           xFract="0.39455102"
                           y3="1.29407"
                           yFract="0.14426258"
                           z3="7.8269"
                           zFract="0.35295112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11344"
                           xFract="0.39702262"
                           y3="3.49228"
                           yFract="0.38931846"
                           z3="8.03117"
                           zFract="0.35519348"/>
                     <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="3.63452"
                           xFract="0.06956264"
                           y3="5.07403"
                           yFract="0.56565153"
                           z3="5.69425"
                           zFract="0.24951991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92755"
                           xFract="0.06797794"
                           y3="7.35338"
                           yFract="0.81975287"
                           z3="5.86766"
                           zFract="0.25015831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21161"
                           xFract="0.31805556"
                           y3="5.0852"
                           yFract="0.56689676"
                           z3="5.84826"
                           zFract="0.24932654"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50659"
                           xFract="0.31882951"
                           y3="7.32547"
                           yFract="0.81664147"
                           z3="6.00065"
                           zFract="0.24903349"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85852"
                           xFract="0.14774547"
                           y3="5.79677"
                           yFract="0.6462224"
                           z3="7.92111"
                           zFract="0.34977653"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15419"
                           xFract="0.14890764"
                           y3="8.03125"
                           yFract="0.89532164"
                           z3="8.08525"
                           zFract="0.35004516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36861"
                           xFract="0.39121789"
                           y3="5.78172"
                           yFract="0.64454463"
                           z3="8.09149"
                           zFract="0.35059212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7171"
                           xFract="0.39903687"
                           y3="7.98827"
                           yFract="0.89053024"
                           z3="8.13678"
                           zFract="0.34515126"/>
                     <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="6.20937"
                           xFract="0.56648681"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.74689"
                           zFract="0.25203159"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51412"
                           xFract="0.56872439"
                           y3="2.83849"
                           yFract="0.31643412"
                           z3="5.88588"
                           zFract="0.25109416"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83021"
                           xFract="0.81814593"
                           y3="0.63788"
                           yFract="0.07111069"
                           z3="5.86712"
                           zFract="0.2500873"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09392"
                           xFract="0.81616318"
                           y3="2.87336"
                           yFract="0.32032142"
                           z3="6.01096"
                           zFract="0.24948935"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40018"
                           xFract="0.64327388"
                           y3="1.29767"
                           yFract="0.14466391"
                           z3="7.93335"
                           zFract="0.35053364"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76458"
                           xFract="0.65486536"
                           y3="3.46398"
                           yFract="0.38616358"
                           z3="8.17424"
                           zFract="0.35433654"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02646"
                           xFract="0.89566266"
                           y3="1.32431"
                           yFract="0.14763373"
                           z3="8.1369"
                           zFract="0.35250829"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33145"
                           xFract="0.89748807"
                           y3="3.56307"
                           yFract="0.39721011"
                           z3="8.28375"
                           zFract="0.35192767"/>
                     <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="8.79654"
                           xFract="0.56676045"
                           y3="5.1062"
                           yFract="0.56923784"
                           z3="6.00896"
                           zFract="0.24940956"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.15352"
                           xFract="0.57450606"
                           y3="7.32885"
                           yFract="0.81701827"
                           z3="6.12518"
                           zFract="0.24726164"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41101"
                           xFract="0.8207442"
                           y3="5.08356"
                           yFract="0.56671393"
                           z3="6.16833"
                           zFract="0.24941752"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69696"
                           xFract="0.81976787"
                           y3="7.33963"
                           yFract="0.81822003"
                           z3="6.32642"
                           zFract="0.24939289"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02128"
                           xFract="0.64314564"
                           y3="5.8626"
                           yFract="0.65356111"
                           z3="8.14104"
                           zFract="0.34513899"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27857"
                           xFract="0.64521968"
                           y3="8.01385"
                           yFract="0.89338189"
                           z3="8.47097"
                           zFract="0.3534743"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59975"
                           xFract="0.89851898"
                           y3="5.75227"
                           yFract="0.64126155"
                           z3="8.37222"
                           zFract="0.34878309"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.95756"
                           xFract="0.90217777"
                           y3="8.04996"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.05271"
                           xFract="0.06695948"
                           y3="0.62668"
                           yFract="0.06986212"
                           z3="5.41456"
                           zFract="0.25121005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35489"
                           xFract="0.06990765"
                           y3="2.84033"
                           yFract="0.31663924"
                           z3="5.58073"
                           zFract="0.25159041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65782"
                           xFract="0.31935319"
                           y3="0.61638"
                           yFract="0.06871388"
                           z3="5.55867"
                           zFract="0.25050491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9301"
                           xFract="0.31774516"
                           y3="2.86003"
                           yFract="0.31883539"
                           z3="5.74587"
                           zFract="0.25191299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23024"
                           xFract="0.14795765"
                           y3="1.21783"
                           yFract="0.13576337"
                           z3="7.71197"
                           zFract="0.35514693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57737"
                           xFract="0.1477864"
                           y3="3.5659"
                           yFract="0.3975256"
                           z3="7.93484"
                           zFract="0.35784647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85441"
                           xFract="0.3979029"
                           y3="1.2848"
                           yFract="0.14322917"
                           z3="7.85049"
                           zFract="0.35399417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14455"
                           xFract="0.40030418"
                           y3="3.48734"
                           yFract="0.38876775"
                           z3="8.02845"
                           zFract="0.35498371"/>
                     <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="3.64325"
                           xFract="0.07085299"
                           y3="5.06599"
                           yFract="0.56475524"
                           z3="5.72017"
                           zFract="0.25073027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94072"
                           xFract="0.06925545"
                           y3="7.3533"
                           yFract="0.81974395"
                           z3="5.87817"
                           zFract="0.25061598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21617"
                           xFract="0.31892338"
                           y3="5.07751"
                           yFract="0.56603948"
                           z3="5.86041"
                           zFract="0.2498991"/>
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                           id="a28"
                           x3="7.51298"
                           xFract="0.31914122"
                           y3="7.33098"
                           yFract="0.81725573"
                           z3="6.01819"
                           zFract="0.24983285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.89023"
                           xFract="0.14868275"
                           y3="5.83509"
                           yFract="0.6504943"
                           z3="7.93055"
                           zFract="0.35006612"/>
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                           id="a30"
                           x3="6.09775"
                           xFract="0.14490515"
                           y3="8.00508"
                           yFract="0.89240422"
                           z3="8.10014"
                           zFract="0.35095379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38636"
                           xFract="0.39290314"
                           y3="5.78227"
                           yFract="0.64460594"
                           z3="8.10807"
                           zFract="0.35132172"/>
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                           x3="8.70837"
                           xFract="0.39609002"
                           y3="8.02614"
                           yFract="0.89475198"
                           z3="8.15708"
                           zFract="0.34607034"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21035"
                           xFract="0.56656821"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.76429"
                           zFract="0.25284876"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51897"
                           xFract="0.56892499"
                           y3="2.84332"
                           yFract="0.31697257"
                           z3="5.9126"
                           zFract="0.25233193"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83114"
                           xFract="0.81784878"
                           y3="0.64485"
                           yFract="0.07188771"
                           z3="5.88352"
                           zFract="0.25084623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10342"
                           xFract="0.81748964"
                           y3="2.86601"
                           yFract="0.31950204"
                           z3="6.01598"
                           zFract="0.2497109"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41903"
                           xFract="0.64459289"
                           y3="1.30673"
                           yFract="0.14567392"
                           z3="7.94258"
                           zFract="0.35089931"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73628"
                           xFract="0.64966584"
                           y3="3.50835"
                           yFract="0.39110994"
                           z3="8.20396"
                           zFract="0.35574538"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00381"
                           xFract="0.89645856"
                           y3="1.27055"
                           yFract="0.14164058"
                           z3="8.14922"
                           zFract="0.35324431"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35366"
                           xFract="0.89719995"
                           y3="3.60692"
                           yFract="0.40209849"
                           z3="8.26519"
                           zFract="0.35091525"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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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>
                  </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="1.0515"
                           xFract="0.06719736"
                           y3="0.62029"
                           yFract="0.06914977"
                           z3="5.41482"
                           zFract="0.25123648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36276"
                           xFract="0.07070228"
                           y3="2.83972"
                           yFract="0.31657124"
                           z3="5.58207"
                           zFract="0.2516319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65972"
                           xFract="0.31923254"
                           y3="0.62186"
                           yFract="0.06932479"
                           z3="5.56248"
                           zFract="0.25066991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93333"
                           xFract="0.31827451"
                           y3="2.85612"
                           yFract="0.31839951"
                           z3="5.74895"
                           zFract="0.25205542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23128"
                           xFract="0.14728574"
                           y3="1.23174"
                           yFract="0.13731405"
                           z3="7.69235"
                           zFract="0.35419562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5937"
                           xFract="0.14931329"
                           y3="3.56683"
                           yFract="0.39762927"
                           z3="7.93051"
                           zFract="0.35759363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84574"
                           xFract="0.3971309"
                           y3="1.28361"
                           yFract="0.14309651"
                           z3="7.84912"
                           zFract="0.35395658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14747"
                           xFract="0.40048982"
                           y3="3.48908"
                           yFract="0.38896172"
                           z3="8.0070"
                           zFract="0.35396102"/>
                     <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="3.64989"
                           xFract="0.0714532"
                           y3="5.06674"
                           yFract="0.56483884"
                           z3="5.72024"
                           zFract="0.25071316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94652"
                           xFract="0.0698572"
                           y3="7.35256"
                           yFract="0.81966146"
                           z3="5.86196"
                           zFract="0.24983618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2215"
                           xFract="0.3194386"
                           y3="5.07751"
                           yFract="0.56603948"
                           z3="5.85953"
                           zFract="0.24984223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51257"
                           xFract="0.31910269"
                           y3="7.33096"
                           yFract="0.8172535"
                           z3="6.02886"
                           zFract="0.25033716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88896"
                           xFract="0.1486766"
                           y3="5.83299"
                           yFract="0.65026019"
                           z3="7.94357"
                           zFract="0.35068718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11521"
                           xFract="0.14665621"
                           y3="8.00394"
                           yFract="0.89227713"
                           z3="8.12775"
                           zFract="0.35220711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39716"
                           xFract="0.39301697"
                           y3="5.79902"
                           yFract="0.64647323"
                           z3="8.11853"
                           zFract="0.35175577"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72843"
                           xFract="0.39844393"
                           y3="8.01867"
                           yFract="0.89391923"
                           z3="8.16243"
                           zFract="0.34627718"/>
                     <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="6.22267"
                           xFract="0.5675842"
                           y3="0.61096"
                           yFract="0.06810966"
                           z3="5.76343"
                           zFract="0.2527674"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52321"
                           xFract="0.56944813"
                           y3="2.84128"
                           yFract="0.31674515"
                           z3="5.91162"
                           zFract="0.2522769"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82967"
                           xFract="0.81751232"
                           y3="0.64835"
                           yFract="0.07227789"
                           z3="5.88075"
                           zFract="0.25071402"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10877"
                           xFract="0.81822504"
                           y3="2.86208"
                           yFract="0.31906393"
                           z3="6.02186"
                           zFract="0.24997927"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43576"
                           xFract="0.64649774"
                           y3="1.30155"
                           yFract="0.14509645"
                           z3="7.95224"
                           zFract="0.35131515"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72736"
                           xFract="0.64837711"
                           y3="3.51603"
                           yFract="0.3919661"
                           z3="8.19993"
                           zFract="0.35556828"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99164"
                           xFract="0.89484401"
                           y3="1.27844"
                           yFract="0.14252016"
                           z3="8.1589"
                           zFract="0.35372266"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35602"
                           xFract="0.89780958"
                           y3="3.60005"
                           yFract="0.40133263"
                           z3="8.25729"
                           zFract="0.35054743"/>
                     <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="8.79306"
                           xFract="0.56735698"
                           y3="5.0894"
                           yFract="0.56736498"
                           z3="6.04161"
                           zFract="0.2509871"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11906"
                           xFract="0.5685767"
                           y3="7.37564"
                           yFract="0.82223441"
                           z3="6.18346"
                           zFract="0.25003081"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4216"
                           xFract="0.82108262"
                           y3="5.0959"
                           yFract="0.56808959"
                           z3="6.16147"
                           zFract="0.24904291"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68288"
                           xFract="0.81852678"
                           y3="7.33747"
                           yFract="0.81797923"
                           z3="6.35547"
                           zFract="0.25080682"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00854"
                           xFract="0.64541537"
                           y3="5.79955"
                           yFract="0.64653231"
                           z3="8.1424"
                           zFract="0.34534517"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27871"
                           xFract="0.64475287"
                           y3="8.0225"
                           yFract="0.89434619"
                           z3="8.46948"
                           zFract="0.3533892"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60521"
                           xFract="0.89729143"
                           y3="5.78388"
                           yFract="0.64478542"
                           z3="8.36585"
                           zFract="0.3484142"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.95197"
                           xFract="0.90099658"
                           y3="8.0615"
                           yFract="0.8986939"
                           z3="8.49825"
                           zFract="0.34696684"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.60361"
                           xFract="0.4228171"
                           y3="2.1403"
                           yFract="0.23860008"
                           z3="9.93092"
                           zFract="0.44849499"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.83733"
                           xFract="0.22797968"
                           y3="6.05576"
                           yFract="0.67509453"
                           z3="10.13021"
                           zFract="0.45067778"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.05301"
                           xFract="0.73133104"
                           y3="2.58907"
                           yFract="0.28862884"
                           z3="10.30077"
                           zFract="0.45523049"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.18843"
                           xFract="0.10341186"
                           y3="0.2065"
                           yFract="0.02302057"
                           z3="9.9676"
                           zFract="0.46619415"/>
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                           id="a69"
                           x3="9.68734"
                           xFract="0.54234453"
                           y3="7.09652"
                           yFract="0.79111819"
                           z3="10.11609"
                           zFract="0.43716459"/>
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                           xFract="0.75543367"
                           y3="8.62401"
                           yFract="0.96140237"
                           z3="10.35417"
                           zFract="0.43694597"/>
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                           xFract="0.95939724"
                           y3="4.43616"
                           yFract="0.49454195"
                           z3="10.3348"
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                           xFract="0.22994103"
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                           yFract="0.48500709"
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                           xFract="0.72139326"
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                           z3="8.87668"
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                           xFract="0.97509571"
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                           y3="1.94392"
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                           xFract="0.24429311"
                           y3="8.57913"
                           yFract="0.95639916"
                           z3="9.05473"
                           zFract="0.39108521"/>
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                           x3="11.27246"
                           xFract="0.97452497"
                           y3="2.07311"
                           yFract="0.23110976"
                           z3="8.88134"
                           zFract="0.3827624"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61616"
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                           z3="5.58293"
                           zFract="0.25165844"/>
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                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.56493"
                           zFract="0.25077598"/>
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                           y3="2.85359"
                           yFract="0.31811746"
                           z3="5.75093"
                           zFract="0.252147"/>
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                           z3="7.67969"
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                           yFract="0.39769616"
                           z3="7.92771"
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                           yFract="0.14301067"
                           z3="7.84824"
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                           y3="5.99601"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.81725127"
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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 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04598"
                           xFract="0.06739789"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.41154"
                           zFract="0.25111983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37107"
                           xFract="0.07091693"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.56567"
                           zFract="0.25081696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66355"
                           xFract="0.31925015"
                           y3="0.62821"
                           yFract="0.07003269"
                           z3="5.55488"
                           zFract="0.25028992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94532"
                           xFract="0.3197556"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.73499"
                           zFract="0.2513723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23541"
                           xFract="0.14689087"
                           y3="1.24604"
                           yFract="0.13890821"
                           z3="7.66095"
                           zFract="0.35267933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54963"
                           xFract="0.14639936"
                           y3="3.54259"
                           yFract="0.394927"
                           z3="7.89565"
                           zFract="0.35611765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84751"
                           xFract="0.39764462"
                           y3="1.27744"
                           yFract="0.14240868"
                           z3="7.83998"
                           zFract="0.35353083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16029"
                           xFract="0.40183123"
                           y3="3.48724"
                           yFract="0.3887566"
                           z3="7.97494"
                           zFract="0.35241549"/>
                     <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="3.65728"
                           xFract="0.07173329"
                           y3="5.07456"
                           yFract="0.56571062"
                           z3="5.71158"
                           zFract="0.25027046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94837"
                           xFract="0.0701371"
                           y3="7.35074"
                           yFract="0.81945857"
                           z3="5.84506"
                           zFract="0.24903706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23149"
                           xFract="0.32015828"
                           y3="5.08194"
                           yFract="0.56653334"
                           z3="5.85444"
                           zFract="0.24956601"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51308"
                           xFract="0.31905259"
                           y3="7.33275"
                           yFract="0.81745304"
                           z3="6.04281"
                           zFract="0.25099043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88243"
                           xFract="0.14814923"
                           y3="5.83112"
                           yFract="0.65005173"
                           z3="7.9482"
                           zFract="0.35092745"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1419"
                           xFract="0.14885025"
                           y3="8.01089"
                           yFract="0.89305191"
                           z3="8.16566"
                           zFract="0.35390593"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40894"
                           xFract="0.39329884"
                           y3="5.81445"
                           yFract="0.64819336"
                           z3="8.13651"
                           zFract="0.35254376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7380"
                           xFract="0.39954449"
                           y3="8.01551"
                           yFract="0.89356695"
                           z3="8.17516"
                           zFract="0.34685506"/>
                     <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="6.24192"
                           xFract="0.56905516"
                           y3="0.61798"
                           yFract="0.06889225"
                           z3="5.76009"
                           zFract="0.25254265"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53139"
                           xFract="0.57051873"
                           y3="2.83624"
                           yFract="0.31618329"
                           z3="5.89766"
                           zFract="0.2516035"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83121"
                           xFract="0.81772727"
                           y3="0.64716"
                           yFract="0.07214523"
                           z3="5.87163"
                           zFract="0.25028156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11853"
                           xFract="0.81932786"
                           y3="2.85921"
                           yFract="0.31874398"
                           z3="6.02868"
                           zFract="0.25027746"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44771"
                           xFract="0.64846975"
                           y3="1.28684"
                           yFract="0.14345659"
                           z3="7.97696"
                           zFract="0.35247078"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72776"
                           xFract="0.64821253"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="8.18709"
                           zFract="0.35495561"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97915"
                           xFract="0.8921129"
                           y3="1.30588"
                           yFract="0.14557916"
                           z3="8.17358"
                           zFract="0.35440503"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.36095"
                           xFract="0.89836832"
                           y3="3.59857"
                           yFract="0.40116764"
                           z3="8.24105"
                           zFract="0.34976997"/>
                     <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="8.79602"
                           xFract="0.56757536"
                           y3="5.09062"
                           yFract="0.56750098"
                           z3="6.02956"
                           zFract="0.25040837"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13205"
                           xFract="0.57013058"
                           y3="7.37027"
                           yFract="0.82163576"
                           z3="6.17253"
                           zFract="0.24948695"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42328"
                           xFract="0.82039095"
                           y3="5.11128"
                           yFract="0.56980415"
                           z3="6.14827"
                           zFract="0.24839"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6695"
                           xFract="0.8170335"
                           y3="7.34107"
                           yFract="0.81838056"
                           z3="6.34051"
                           zFract="0.25013406"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01227"
                           xFract="0.64352303"
                           y3="5.84012"
                           yFract="0.65105504"
                           z3="8.13808"
                           zFract="0.34506297"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27918"
                           xFract="0.6451426"
                           y3="8.0163"
                           yFract="0.89365502"
                           z3="8.47105"
                           zFract="0.35347222"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59847"
                           xFract="0.89611237"
                           y3="5.79338"
                           yFract="0.64584448"
                           z3="8.36851"
                           zFract="0.3485432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.93127"
                           xFract="0.89949041"
                           y3="8.05259"
                           yFract="0.89770062"
                           z3="8.47752"
                           zFract="0.34606404"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.62473"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.24">
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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"
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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"
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                           x3="1.03884"
                           xFract="0.0673391"
                           y3="0.5957"
                           yFract="0.06640848"
                           z3="5.41088"
                           zFract="0.25112831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37146"
                           xFract="0.06996173"
                           y3="2.8682"
                           yFract="0.31974618"
                           z3="5.52531"
                           zFract="0.24888302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67069"
                           xFract="0.32017301"
                           y3="0.62402"
                           yFract="0.06956559"
                           z3="5.53758"
                           zFract="0.24946063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9613"
                           xFract="0.32128808"
                           y3="2.85054"
                           yFract="0.31777745"
                           z3="5.7031"
                           zFract="0.24982222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23099"
                           xFract="0.14633201"
                           y3="1.24841"
                           yFract="0.13917242"
                           z3="7.61634"
                           zFract="0.35058478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47414"
                           xFract="0.14073199"
                           y3="3.51324"
                           yFract="0.39165507"
                           z3="7.82359"
                           zFract="0.35298689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85856"
                           xFract="0.39869277"
                           y3="1.2778"
                           yFract="0.14244881"
                           z3="7.8267"
                           zFract="0.3528722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16183"
                           xFract="0.40195511"
                           y3="3.48769"
                           yFract="0.38880677"
                           z3="7.9554"
                           zFract="0.35148899"/>
                     <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"/>
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                           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="0.07123853"
                           y3="5.08857"
                           yFract="0.56727245"
                           z3="5.69767"
                           zFract="0.24958275"/>
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                           id="a26"
                           x3="4.94346"
                           xFract="0.06985072"
                           y3="7.34735"
                           yFract="0.81908065"
                           z3="5.84512"
                           zFract="0.24905972"/>
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                           id="a27"
                           x3="6.24311"
                           xFract="0.32085949"
                           y3="5.08954"
                           yFract="0.56738058"
                           z3="5.8482"
                           zFract="0.24922557"/>
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                           id="a28"
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                           xFract="0.31916499"
                           y3="7.33842"
                           yFract="0.81808513"
                           z3="6.05209"
                           zFract="0.25140576"/>
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                           xFract="0.14775735"
                           y3="5.81412"
                           yFract="0.64815657"
                           z3="7.92086"
                           zFract="0.34970665"/>
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                           x3="6.13206"
                           xFract="0.14730544"
                           y3="8.02158"
                           yFract="0.89424363"
                           z3="8.17395"
                           zFract="0.35430734"/>
                     <atom elementType="Cu"
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                           x3="7.4216"
                           xFract="0.3950807"
                           y3="5.8044"
                           yFract="0.64707299"
                           z3="8.14281"
                           zFract="0.35282105"/>
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                           xFract="0.3972111"
                           y3="8.03537"
                           yFract="0.89578094"
                           z3="8.18208"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.25402"
                           xFract="0.57001823"
                           y3="0.6217"
                           yFract="0.06930695"
                           z3="5.75824"
                           zFract="0.2524143"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54555"
                           xFract="0.57221069"
                           y3="2.83042"
                           yFract="0.31553448"
                           z3="5.87708"
                           zFract="0.25060203"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83741"
                           xFract="0.81859147"
                           y3="0.64239"
                           yFract="0.07161347"
                           z3="5.86626"
                           zFract="0.25001844"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12841"
                           xFract="0.8202357"
                           y3="2.86006"
                           yFract="0.31883874"
                           z3="6.02612"
                           zFract="0.25012683"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44047"
                           xFract="0.64884442"
                           y3="1.26749"
                           yFract="0.14129945"
                           z3="8.01566"
                           zFract="0.35434867"/>
                     <atom elementType="Cu"
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                           x3="8.73005"
                           xFract="0.6471589"
                           y3="3.54265"
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                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03731"
                           xFract="0.0673056"
                           y3="0.59364"
                           yFract="0.06617883"
                           z3="5.41142"
                           zFract="0.25116162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37087"
                           xFract="0.06968258"
                           y3="2.8722"
                           yFract="0.3201921"
                           z3="5.51455"
                           zFract="0.24837071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6727"
                           xFract="0.3204878"
                           y3="0.62185"
                           yFract="0.06932367"
                           z3="5.53358"
                           zFract="0.24926985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96486"
                           xFract="0.32158667"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="5.69513"
                           zFract="0.2494348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22859"
                           xFract="0.14612"
                           y3="1.24805"
                           yFract="0.13913229"
                           z3="7.60437"
                           zFract="0.35002793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45909"
                           xFract="0.13955595"
                           y3="3.50822"
                           yFract="0.39109544"
                           z3="7.80466"
                           zFract="0.35214616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8609"
                           xFract="0.39884345"
                           y3="1.27916"
                           yFract="0.14260042"
                           z3="7.82374"
                           zFract="0.35272361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15991"
                           xFract="0.40172342"
                           y3="3.48852"
                           yFract="0.38889929"
                           z3="7.95244"
                           zFract="0.35135358"/>
                     <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="3.66056"
                           xFract="0.07108189"
                           y3="5.0920"
                           yFract="0.56765482"
                           z3="5.69459"
                           zFract="0.24943079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9421"
                           xFract="0.0697709"
                           y3="7.34642"
                           yFract="0.81897697"
                           z3="5.84661"
                           zFract="0.24913545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24584"
                           xFract="0.3210262"
                           y3="5.09129"
                           yFract="0.56757567"
                           z3="5.84696"
                           zFract="0.24915631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51894"
                           xFract="0.31921311"
                           y3="7.34006"
                           yFract="0.81826796"
                           z3="6.05385"
                           zFract="0.25148185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86488"
                           xFract="0.14773387"
                           y3="5.80805"
                           yFract="0.64747989"
                           z3="7.91177"
                           zFract="0.34929896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12497"
                           xFract="0.14650126"
                           y3="8.02372"
                           yFract="0.8944822"
                           z3="8.17239"
                           zFract="0.35425067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42511"
                           xFract="0.3956821"
                           y3="5.79968"
                           yFract="0.6465468"
                           z3="8.14254"
                           zFract="0.35280608"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72141"
                           xFract="0.39645759"
                           y3="8.04222"
                           yFract="0.89654457"
                           z3="8.18249"
                           zFract="0.34720392"/>
                     <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="6.25585"
                           xFract="0.5701829"
                           y3="0.62192"
                           yFract="0.06933148"
                           z3="5.7582"
                           zFract="0.25240677"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54947"
                           xFract="0.57266014"
                           y3="2.82915"
                           yFract="0.3153929"
                           z3="5.87262"
                           zFract="0.25038255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83911"
                           xFract="0.81880856"
                           y3="0.64144"
                           yFract="0.07150756"
                           z3="5.86597"
                           zFract="0.25000145"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13057"
                           xFract="0.82042284"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="6.0245"
                           zFract="0.25004356"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43757"
                           xFract="0.64881121"
                           y3="1.26304"
                           yFract="0.14080337"
                           z3="8.02553"
                           zFract="0.35482984"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72948"
                           xFract="0.64662401"
                           y3="3.55129"
                           yFract="0.39589688"
                           z3="8.17178"
                           zFract="0.35417601"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97165"
                           xFract="0.88984137"
                           y3="1.33373"
                           yFract="0.14868387"
                           z3="8.18151"
                           zFract="0.35475405"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33478"
                           xFract="0.89420266"
                           y3="3.62803"
                           yFract="0.40445183"
                           z3="8.20099"
                           zFract="0.34790747"/>
                     <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="8.80317"
                           xFract="0.56766733"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="6.01607"
                           zFract="0.24973367"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14413"
                           xFract="0.57138158"
                           y3="7.36877"
                           yFract="0.82146854"
                           z3="6.13164"
                           zFract="0.24752665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42324"
                           xFract="0.82012331"
                           y3="5.11603"
                           yFract="0.57033368"
                           z3="6.14616"
                           zFract="0.2482827"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67257"
                           xFract="0.81701207"
                           y3="7.3468"
                           yFract="0.81901934"
                           z3="6.31135"
                           zFract="0.24874075"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02459"
                           xFract="0.64449181"
                           y3="5.84412"
                           yFract="0.65150096"
                           z3="8.13567"
                           zFract="0.34490711"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2939"
                           xFract="0.64596187"
                           y3="8.02717"
                           yFract="0.8948668"
                           z3="8.4784"
                           zFract="0.35375814"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59358"
                           xFract="0.89614723"
                           y3="5.78424"
                           yFract="0.64482556"
                           z3="8.36657"
                           zFract="0.3484811"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.92568"
                           xFract="0.8988662"
                           y3="8.0541"
                           yFract="0.89786895"
                           z3="8.46195"
                           zFract="0.34534353"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.6338"
                           xFract="0.42801828"
                           y3="2.09919"
                           yFract="0.23401715"
                           z3="9.88843"
                           zFract="0.44647315"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.00812"
                           xFract="0.23828619"
                           y3="6.16746"
                           yFract="0.68754682"
                           z3="10.00256"
                           zFract="0.44397977"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.9717"
                           xFract="0.73031823"
                           y3="2.46577"
                           yFract="0.27488339"
                           z3="10.24228"
                           zFract="0.45291325"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.24059"
                           xFract="0.10353826"
                           y3="0.29502"
                           yFract="0.03288875"
                           z3="9.90673"
                           zFract="0.46302581"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.65613"
                           xFract="0.53926822"
                           y3="7.09759"
                           yFract="0.79123747"
                           z3="10.15702"
                           zFract="0.4391827"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.74846"
                           xFract="0.7610086"
                           y3="8.48741"
                           yFract="0.94617424"
                           z3="10.41017"
                           zFract="0.43987451"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.41975"
                           xFract="0.9553728"
                           y3="4.41512"
                           yFract="0.49219642"
                           z3="10.30017"
                           zFract="0.44243772"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.7742"
                           xFract="0.22507598"
                           y3="4.25743"
                           yFract="0.47461718"
                           z3="8.48396"
                           zFract="0.37912885"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.40097"
                           xFract="0.47668083"
                           y3="4.29904"
                           yFract="0.47925585"
                           z3="8.80651"
                           zFract="0.38668788"/>
                     <atom elementType="H"
                           id="a74"
                           x3="10.01331"
                           xFract="0.72445576"
                           y3="4.3845"
                           yFract="0.48878291"
                           z3="8.8503"
                           zFract="0.3810719"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.86293"
                           xFract="0.97694625"
                           y3="6.53881"
                           yFract="0.72894482"
                           z3="9.15625"
                           zFract="0.38079125"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.4438"
                           xFract="0.22503635"
                           y3="1.94228"
                           yFract="0.21652486"
                           z3="8.47757"
                           zFract="0.38653301"/>
                     <atom elementType="H"
                           id="a77"
                           x3="7.43463"
                           xFract="0.24035112"
                           y3="8.61344"
                           yFract="0.96022403"
                           z3="9.13083"
                           zFract="0.39467679"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.27255"
                           xFract="0.97234185"
                           y3="2.11258"
                           yFract="0.23550986"
                           z3="8.85957"
                           zFract="0.38166978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.86958"
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                           z3="5.49412"
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                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.53016"
                           zFract="0.24909868"/>
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                           yFract="0.31844298"
                           z3="5.68457"
                           zFract="0.24892276"/>
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                           y3="1.25663"
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                           xFract="0.14077944"
                           y3="3.50591"
                           yFract="0.39083793"
                           z3="7.76454"
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                           y3="1.29083"
                           yFract="0.14390139"
                           z3="7.8112"
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                           y3="3.49181"
                           yFract="0.38926606"
                           z3="7.94618"
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                           y3="5.99601"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03688"
                           xFract="0.06711187"
                           y3="0.59638"
                           yFract="0.06648429"
                           z3="5.41238"
                           zFract="0.25120355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36425"
                           xFract="0.06925034"
                           y3="2.86846"
                           yFract="0.31977517"
                           z3="5.48535"
                           zFract="0.24701929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6791"
                           xFract="0.32124917"
                           y3="0.61928"
                           yFract="0.06903717"
                           z3="5.52869"
                           zFract="0.24902512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9676"
                           xFract="0.32144283"
                           y3="2.85872"
                           yFract="0.31868936"
                           z3="5.68003"
                           zFract="0.24870264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23639"
                           xFract="0.14619318"
                           y3="1.26031"
                           yFract="0.14049903"
                           z3="7.57603"
                           zFract="0.34864872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47528"
                           xFract="0.14130421"
                           y3="3.50492"
                           yFract="0.39072756"
                           z3="7.74732"
                           zFract="0.3494014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83396"
                           xFract="0.39531304"
                           y3="1.29584"
                           yFract="0.1444599"
                           z3="7.80582"
                           zFract="0.35192857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15196"
                           xFract="0.40069394"
                           y3="3.49322"
                           yFract="0.38942325"
                           z3="7.9435"
                           zFract="0.35094715"/>
                     <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="3.65809"
                           xFract="0.07065599"
                           y3="5.09537"
                           yFract="0.56803051"
                           z3="5.68204"
                           zFract="0.24884057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94508"
                           xFract="0.07008062"
                           y3="7.34603"
                           yFract="0.8189335"
                           z3="5.85146"
                           zFract="0.24935617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2562"
                           xFract="0.32200821"
                           y3="5.09164"
                           yFract="0.56761469"
                           z3="5.84336"
                           zFract="0.24895609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5210"
                           xFract="0.31919956"
                           y3="7.34389"
                           yFract="0.81869493"
                           z3="6.05274"
                           zFract="0.25141717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85168"
                           xFract="0.14777731"
                           y3="5.78429"
                           yFract="0.64483113"
                           z3="7.88292"
                           zFract="0.34801647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10323"
                           xFract="0.14468964"
                           y3="8.0185"
                           yFract="0.89390027"
                           z3="8.15645"
                           zFract="0.35357055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43529"
                           xFract="0.39671001"
                           y3="5.79889"
                           yFract="0.64645873"
                           z3="8.11216"
                           zFract="0.35134562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.73298"
                           xFract="0.39748659"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.18449"
                           zFract="0.34726215"/>
                     <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="6.25625"
                           xFract="0.57045702"
                           y3="0.61768"
                           yFract="0.0688588"
                           z3="5.76461"
                           zFract="0.25271492"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55924"
                           xFract="0.57365175"
                           y3="2.8283"
                           yFract="0.31529814"
                           z3="5.88104"
                           zFract="0.25075278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83874"
                           xFract="0.81849625"
                           y3="0.64642"
                           yFract="0.07206273"
                           z3="5.87906"
                           zFract="0.25061139"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12759"
                           xFract="0.82018642"
                           y3="2.85952"
                           yFract="0.31877854"
                           z3="6.00748"
                           zFract="0.24925123"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43281"
                           xFract="0.64773358"
                           y3="1.27416"
                           yFract="0.14204302"
                           z3="8.05615"
                           zFract="0.35626872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70728"
                           xFract="0.64383279"
                           y3="3.56291"
                           yFract="0.39719227"
                           z3="8.16212"
                           zFract="0.3537652"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96604"
                           xFract="0.88926799"
                           y3="1.33429"
                           yFract="0.1487463"
                           z3="8.1773"
                           zFract="0.35457081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31134"
                           xFract="0.89292641"
                           y3="3.61021"
                           yFract="0.40246526"
                           z3="8.17004"
                           zFract="0.34654558"/>
                     <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="8.80713"
                           xFract="0.56770583"
                           y3="5.10761"
                           yFract="0.56939502"
                           z3="6.02058"
                           zFract="0.24992453"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13211"
                           xFract="0.56971989"
                           y3="7.37777"
                           yFract="0.82247186"
                           z3="6.14913"
                           zFract="0.24837095"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42665"
                           xFract="0.82019583"
                           y3="5.12066"
                           yFract="0.57084983"
                           z3="6.14017"
                           zFract="0.2479827"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68246"
                           xFract="0.81802306"
                           y3="7.34581"
                           yFract="0.81890897"
                           z3="6.31669"
                           zFract="0.24896564"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01805"
                           xFract="0.64296891"
                           y3="5.86016"
                           yFract="0.6532891"
                           z3="8.14166"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.29">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           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="1.03808"
                           xFract="0.06681028"
                           y3="0.6039"
                           yFract="0.06732261"
                           z3="5.40717"
                           zFract="0.25094188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34979"
                           xFract="0.06898707"
                           y3="2.84803"
                           yFract="0.31749764"
                           z3="5.45747"
                           zFract="0.2457806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6828"
                           xFract="0.32110483"
                           y3="0.62832"
                           yFract="0.07004495"
                           z3="5.5258"
                           zFract="0.24886308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97021"
                           xFract="0.32129752"
                           y3="2.86588"
                           yFract="0.31948755"
                           z3="5.6585"
                           zFract="0.24766802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25565"
                           xFract="0.14844032"
                           y3="1.25337"
                           yFract="0.13972536"
                           z3="7.53572"
                           zFract="0.34670414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47027"
                           xFract="0.14203161"
                           y3="3.4831"
                           yFract="0.38829507"
                           z3="7.6438"
                           zFract="0.34457137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79055"
                           xFract="0.39074311"
                           y3="1.30257"
                           yFract="0.14521016"
                           z3="7.74585"
                           zFract="0.34921503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15709"
                           xFract="0.40085553"
                           y3="3.49924"
                           yFract="0.39009436"
                           z3="7.91483"
                           zFract="0.34957052"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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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                           xFract="0.07044432"
                           y3="5.08919"
                           yFract="0.56734156"
                           z3="5.64014"
                           zFract="0.24689188"/>
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                           id="a26"
                           x3="4.95547"
                           xFract="0.0705341"
                           y3="7.35595"
                           yFract="0.82003937"
                           z3="5.84848"
                           zFract="0.24916912"/>
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                           id="a27"
                           x3="6.27171"
                           xFract="0.32384066"
                           y3="5.08564"
                           yFract="0.56694581"
                           z3="5.82531"
                           zFract="0.24807031"/>
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                           id="a28"
                           x3="7.51974"
                           xFract="0.318287"
                           y3="7.35813"
                           yFract="0.8202824"
                           z3="6.03658"
                           zFract="0.25063509"/>
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                           id="a29"
                           x3="4.86816"
                           xFract="0.14980016"
                           y3="5.77655"
                           yFract="0.64396828"
                           z3="7.85675"
                           zFract="0.34674794"/>
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                           x3="6.13683"
                           xFract="0.14849621"
                           y3="8.00844"
                           yFract="0.89277879"
                           z3="8.14299"
                           zFract="0.35285577"/>
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                           id="a31"
                           x3="7.41419"
                           xFract="0.39486975"
                           y3="5.7953"
                           yFract="0.64605852"
                           z3="8.0520"
                           zFract="0.34857598"/>
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                           x3="8.69509"
                           xFract="0.39263116"
                           y3="8.06531"
                           yFract="0.89911864"
                           z3="8.19829"
                           zFract="0.34798627"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26238"
                           xFract="0.57104569"
                           y3="0.61775"
                           yFract="0.06886661"
                           z3="5.7877"
                           zFract="0.2537858"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55481"
                           xFract="0.57316355"
                           y3="2.82938"
                           yFract="0.31541854"
                           z3="5.90821"
                           zFract="0.25204481"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03709"
                           xFract="0.06669292"
                           y3="0.60429"
                           yFract="0.06736609"
                           z3="5.4060"
                           zFract="0.25088892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34667"
                           xFract="0.06875212"
                           y3="2.84683"
                           yFract="0.31736386"
                           z3="5.45373"
                           zFract="0.24561527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68321"
                           xFract="0.3211167"
                           y3="0.62882"
                           yFract="0.07010069"
                           z3="5.52343"
                           zFract="0.24874932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97128"
                           xFract="0.32138373"
                           y3="2.86619"
                           yFract="0.31952211"
                           z3="5.65428"
                           zFract="0.24746544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25432"
                           xFract="0.14830787"
                           y3="1.25344"
                           yFract="0.13973316"
                           z3="7.52624"
                           zFract="0.34626088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46941"
                           xFract="0.14201678"
                           y3="3.48187"
                           yFract="0.38815795"
                           z3="7.63094"
                           zFract="0.34396956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78846"
                           xFract="0.39052942"
                           y3="1.30278"
                           yFract="0.14523357"
                           z3="7.73889"
                           zFract="0.34889255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1551"
                           xFract="0.40063985"
                           y3="3.49966"
                           yFract="0.39014118"
                           z3="7.91063"
                           zFract="0.34937753"/>
                     <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="3.65173"
                           xFract="0.07037495"
                           y3="5.08936"
                           yFract="0.56736052"
                           z3="5.63529"
                           zFract="0.24666471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95575"
                           xFract="0.07047787"
                           y3="7.35745"
                           yFract="0.82020659"
                           z3="5.84795"
                           zFract="0.24914082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.27296"
                           xFract="0.32397149"
                           y3="5.08546"
                           yFract="0.56692575"
                           z3="5.82134"
                           zFract="0.24787982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52041"
                           xFract="0.31824237"
                           y3="7.3601"
                           yFract="0.82050202"
                           z3="6.03342"
                           zFract="0.25048087"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86993"
                           xFract="0.14998291"
                           y3="5.77634"
                           yFract="0.64394487"
                           z3="7.8513"
                           zFract="0.34648621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14096"
                           xFract="0.14895152"
                           y3="8.00743"
                           yFract="0.89266619"
                           z3="8.13893"
                           zFract="0.35265411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41305"
                           xFract="0.39496446"
                           y3="5.79161"
                           yFract="0.64564716"
                           z3="8.04387"
                           zFract="0.3482021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68857"
                           xFract="0.39190873"
                           y3="8.06697"
                           yFract="0.8993037"
                           z3="8.19933"
                           zFract="0.34805135"/>
                     <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="6.26419"
                           xFract="0.57115901"
                           y3="0.61886"
                           yFract="0.06899035"
                           z3="5.78989"
                           zFract="0.25388198"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55337"
                           xFract="0.57303935"
                           y3="2.82911"
                           yFract="0.31538844"
                           z3="5.90909"
                           zFract="0.25209091"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82245"
                           xFract="0.81669779"
                           y3="0.65045"
                           yFract="0.072512"
                           z3="5.91998"
                           zFract="0.25258102"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10561"
                           xFract="0.8179851"
                           y3="2.8609"
                           yFract="0.31893238"
                           z3="5.96311"
                           zFract="0.24722032"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41184"
                           xFract="0.64427604"
                           y3="1.29992"
                           yFract="0.14491474"
                           z3="8.12082"
                           zFract="0.35933537"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72319"
                           xFract="0.64607153"
                           y3="3.55029"
                           yFract="0.3957854"
                           z3="8.11191"
                           zFract="0.35137299"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9758"
                           xFract="0.89078896"
                           y3="1.32389"
                           yFract="0.14758691"
                           z3="8.15597"
                           zFract="0.35355431"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29275"
                           xFract="0.88960731"
                           y3="3.63762"
                           yFract="0.40552092"
                           z3="8.12079"
                           zFract="0.34423133"/>
                     <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="8.82893"
                           xFract="0.56950048"
                           y3="5.11324"
                           yFract="0.57002265"
                           z3="6.02111"
                           zFract="0.24987721"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12424"
                           xFract="0.56817671"
                           y3="7.39186"
                           yFract="0.82404261"
                           z3="6.20246"
                           zFract="0.25088461"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42616"
                           xFract="0.81866856"
                           y3="5.14731"
                           yFract="0.57382077"
                           z3="6.13423"
                           zFract="0.24765954"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68989"
                           xFract="0.81836255"
                           y3="7.35263"
                           yFract="0.81966926"
                           z3="6.34858"
                           zFract="0.25043641"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02507"
                           xFract="0.64335873"
                           y3="5.86536"
                           yFract="0.65386879"
                           z3="8.14473"
                           zFract="0.34529743"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27945"
                           xFract="0.64462393"
                           y3="8.02611"
                           yFract="0.89474864"
                           z3="8.47054"
                           zFract="0.35343101"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60411"
                           xFract="0.89784092"
                           y3="5.77207"
                           yFract="0.64346885"
                           z3="8.35142"
                           zFract="0.34775673"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.93533"
                           xFract="0.89954691"
                           y3="8.05864"
                           yFract="0.89837507"
                           z3="8.50755"
                           zFract="0.34745812"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67268"
                           xFract="0.43487524"
                           y3="2.04339"
                           yFract="0.22779658"
                           z3="9.81438"
                           zFract="0.44296272"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.04591"
                           xFract="0.23769323"
                           y3="6.24392"
                           yFract="0.69607056"
                           z3="9.92213"
                           zFract="0.43995078"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.95085"
                           xFract="0.73905082"
                           y3="2.27222"
                           yFract="0.25330649"
                           z3="10.08107"
                           zFract="0.44569568"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.41416"
                           xFract="0.11499922"
                           y3="0.39077"
                           yFract="0.04356294"
                           z3="9.99978"
                           zFract="0.46675233"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.58463"
                           xFract="0.53202907"
                           y3="7.10349"
                           yFract="0.7918952"
                           z3="10.10226"
                           zFract="0.43679725"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.71262"
                           xFract="0.76787015"
                           y3="8.30146"
                           yFract="0.92544458"
                           z3="10.43508"
                           zFract="0.44146298"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.41489"
                           xFract="0.95618855"
                           y3="4.39197"
                           yFract="0.48961566"
                           z3="10.22992"
                           zFract="0.43917815"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.72197"
                           xFract="0.22186194"
                           y3="4.22439"
                           yFract="0.47093389"
                           z3="8.38417"
                           zFract="0.37462968"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.36484"
                           xFract="0.4754951"
                           y3="4.2575"
                           yFract="0.47462498"
                           z3="8.78937"
                           zFract="0.38605337"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.94266"
                           xFract="0.71572669"
                           y3="4.41871"
                           yFract="0.49259663"
                           z3="8.86992"
                           zFract="0.3821437"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.91578"
                           xFract="0.98424123"
                           y3="6.49944"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a45 a65" order="S"/>
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                     <bond atomRefs2="a46 a74" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.02821"
                           xFract="0.06564129"
                           y3="0.60777"
                           yFract="0.06775404"
                           z3="5.3954"
                           zFract="0.25040894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31867"
                           xFract="0.06664969"
                           y3="2.83595"
                           yFract="0.31615096"
                           z3="5.42008"
                           zFract="0.24412765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68687"
                           xFract="0.32122227"
                           y3="0.63329"
                           yFract="0.070599"
                           z3="5.50213"
                           zFract="0.247727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98083"
                           xFract="0.32215139"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.6163"
                           zFract="0.24564247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24237"
                           xFract="0.14711719"
                           y3="1.25408"
                           yFract="0.13980451"
                           z3="7.4409"
                           zFract="0.34227055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46167"
                           xFract="0.14188443"
                           y3="3.47078"
                           yFract="0.38692164"
                           z3="7.51519"
                           zFract="0.33855285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7696"
                           xFract="0.38860082"
                           y3="1.30468"
                           yFract="0.14544538"
                           z3="7.67628"
                           zFract="0.34599176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13723"
                           xFract="0.39870643"
                           y3="3.50337"
                           yFract="0.39055477"
                           z3="7.87282"
                           zFract="0.34764017"/>
                     <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="3.64614"
                           xFract="0.06974963"
                           y3="5.09089"
                           yFract="0.56753108"
                           z3="5.59169"
                           zFract="0.24462256"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95822"
                           xFract="0.06996918"
                           y3="7.37091"
                           yFract="0.82170711"
                           z3="5.84317"
                           zFract="0.24888584"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.28415"
                           xFract="0.32514146"
                           y3="5.08387"
                           yFract="0.56674849"
                           z3="5.78563"
                           zFract="0.24616647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52649"
                           xFract="0.31784996"
                           y3="7.37775"
                           yFract="0.82246963"
                           z3="6.00497"
                           zFract="0.24909244"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88589"
                           xFract="0.15163174"
                           y3="5.77443"
                           yFract="0.64373194"
                           z3="7.80232"
                           zFract="0.34413396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.17809"
                           xFract="0.15304601"
                           y3="7.99833"
                           yFract="0.89165173"
                           z3="8.10245"
                           zFract="0.35084215"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40276"
                           xFract="0.39581453"
                           y3="5.75839"
                           yFract="0.64194381"
                           z3="7.97074"
                           zFract="0.34483923"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.62988"
                           xFract="0.38540419"
                           y3="8.08194"
                           yFract="0.90097255"
                           z3="8.2087"
                           zFract="0.34863749"/>
                     <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="6.28046"
                           xFract="0.5721781"
                           y3="0.62883"
                           yFract="0.0701018"
                           z3="5.80959"
                           zFract="0.25474723"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54037"
                           xFract="0.57191821"
                           y3="2.82667"
                           yFract="0.31511643"
                           z3="5.91697"
                           zFract="0.25250403"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80156"
                           xFract="0.81467069"
                           y3="0.65059"
                           yFract="0.0725276"
                           z3="5.95698"
                           zFract="0.2543856"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08614"
                           xFract="0.81582705"
                           y3="2.86587"
                           yFract="0.31948644"
                           z3="5.91776"
                           zFract="0.24512996"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38168"
                           xFract="0.64091195"
                           y3="1.3080"
                           yFract="0.1458155"
                           z3="8.20355"
                           zFract="0.36330959"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72431"
                           xFract="0.64542512"
                           y3="3.56388"
                           yFract="0.39730041"
                           z3="8.0549"
                           zFract="0.34865906"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01134"
                           xFract="0.89549663"
                           y3="1.30098"
                           yFract="0.14503291"
                           z3="8.1073"
                           zFract="0.35119525"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26835"
                           xFract="0.88590817"
                           y3="3.66176"
                           yFract="0.40821204"
                           z3="8.08218"
                           zFract="0.34244097"/>
                     <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="8.8548"
                           xFract="0.57157193"
                           y3="5.12097"
                           yFract="0.57088439"
                           z3="6.00669"
                           zFract="0.24910976"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12533"
                           xFract="0.56716312"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.02976"
                           xFract="0.065825"
                           y3="0.60716"
                           yFract="0.06768604"
                           z3="5.39725"
                           zFract="0.25049272"/>
                     <atom elementType="Cu"
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                           x3="2.32356"
                           xFract="0.06701687"
                           y3="2.83785"
                           yFract="0.31636277"
                           z3="5.42595"
                           zFract="0.24438714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68623"
                           xFract="0.32120371"
                           y3="0.63251"
                           yFract="0.07051205"
                           z3="5.50585"
                           zFract="0.24790555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97916"
                           xFract="0.32201717"
                           y3="2.8685"
                           yFract="0.31977963"
                           z3="5.62293"
                           zFract="0.24596071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24446"
                           xFract="0.14732533"
                           y3="1.25397"
                           yFract="0.13979225"
                           z3="7.4558"
                           zFract="0.34296723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46302"
                           xFract="0.1419072"
                           y3="3.47272"
                           yFract="0.38713791"
                           z3="7.5354"
                           zFract="0.33949861"/>
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                           id="a15"
                           x3="4.77289"
                           xFract="0.38893717"
                           y3="1.30435"
                           yFract="0.1454086"
                           z3="7.68721"
                           zFract="0.34649816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14035"
                           xFract="0.39904412"
                           y3="3.50272"
                           yFract="0.39048231"
                           z3="7.87942"
                           zFract="0.34794344"/>
                     <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"
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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"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0698588"
                           y3="5.09063"
                           yFract="0.5675021"
                           z3="5.5993"
                           zFract="0.24497898"/>
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                           id="a26"
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                           xFract="0.07005714"
                           y3="7.36856"
                           yFract="0.82144513"
                           z3="5.8440"
                           zFract="0.24893017"/>
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                           id="a27"
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                           xFract="0.32493645"
                           y3="5.08415"
                           yFract="0.56677971"
                           z3="5.79187"
                           zFract="0.24646587"/>
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                           x3="7.52543"
                           xFract="0.31791854"
                           y3="7.37467"
                           yFract="0.82212628"
                           z3="6.00993"
                           zFract="0.24933451"/>
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                           xFract="0.15134373"
                           y3="5.77476"
                           yFract="0.64376873"
                           z3="7.81088"
                           zFract="0.34454506"/>
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                           xFract="0.15233133"
                           y3="7.99992"
                           yFract="0.89182898"
                           z3="8.10882"
                           zFract="0.35115854"/>
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                           x3="7.40456"
                           xFract="0.39566644"
                           y3="5.76419"
                           yFract="0.64259039"
                           z3="7.9835"
                           zFract="0.34542598"/>
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                           x3="8.64013"
                           xFract="0.38653994"
                           y3="8.07933"
                           yFract="0.90068159"
                           z3="8.20706"
                           zFract="0.34853495"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
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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"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02686"
                           xFract="0.06560909"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.39348"
                           zFract="0.25032527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31908"
                           xFract="0.06644887"
                           y3="2.84028"
                           yFract="0.31663367"
                           z3="5.42041"
                           zFract="0.2441348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6868"
                           xFract="0.32130935"
                           y3="0.6316"
                           yFract="0.0704106"
                           z3="5.50059"
                           zFract="0.24765742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98069"
                           xFract="0.32219117"
                           y3="2.86803"
                           yFract="0.31972723"
                           z3="5.61655"
                           zFract="0.24565626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24449"
                           xFract="0.14706223"
                           y3="1.25876"
                           yFract="0.14032623"
                           z3="7.43608"
                           zFract="0.34202936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46317"
                           xFract="0.14188227"
                           y3="3.47343"
                           yFract="0.38721706"
                           z3="7.52462"
                           zFract="0.33898872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7721"
                           xFract="0.38889135"
                           y3="1.3038"
                           yFract="0.14534728"
                           z3="7.68255"
                           zFract="0.34628164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13456"
                           xFract="0.39849498"
                           y3="3.50253"
                           yFract="0.39046112"
                           z3="7.87406"
                           zFract="0.34770775"/>
                     <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="3.64657"
                           xFract="0.06968291"
                           y3="5.09284"
                           yFract="0.56774847"
                           z3="5.59625"
                           zFract="0.24483307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95602"
                           xFract="0.06979705"
                           y3="7.37018"
                           yFract="0.82162573"
                           z3="5.84286"
                           zFract="0.24887879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.28226"
                           xFract="0.32487769"
                           y3="5.08533"
                           yFract="0.56691125"
                           z3="5.78599"
                           zFract="0.24618646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52759"
                           xFract="0.31805125"
                           y3="7.37604"
                           yFract="0.822279"
                           z3="6.00619"
                           zFract="0.24914965"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88472"
                           xFract="0.15163693"
                           y3="5.7723"
                           yFract="0.64349449"
                           z3="7.80051"
                           zFract="0.34405556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16979"
                           xFract="0.15230756"
                           y3="7.99718"
                           yFract="0.89152353"
                           z3="8.09702"
                           zFract="0.350612"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40611"
                           xFract="0.39610115"
                           y3="5.75906"
                           yFract="0.6420185"
                           z3="7.97494"
                           zFract="0.34502647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63778"
                           xFract="0.38642384"
                           y3="8.07733"
                           yFract="0.90045863"
                           z3="8.20348"
                           zFract="0.34837627"/>
                     <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="6.28035"
                           xFract="0.57215081"
                           y3="0.62913"
                           yFract="0.07013525"
                           z3="5.80604"
                           zFract="0.25457967"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54117"
                           xFract="0.57200442"
                           y3="2.82651"
                           yFract="0.31509859"
                           z3="5.91174"
                           zFract="0.2522554"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80254"
                           xFract="0.81480485"
                           y3="0.64988"
                           yFract="0.07244845"
                           z3="5.95315"
                           zFract="0.25420338"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08817"
                           xFract="0.81601162"
                           y3="2.86608"
                           yFract="0.31950985"
                           z3="5.92215"
                           zFract="0.24533074"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38438"
                           xFract="0.64142505"
                           y3="1.30346"
                           yFract="0.14530938"
                           z3="8.19914"
                           zFract="0.36310145"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72124"
                           xFract="0.64505228"
                           y3="3.56525"
                           yFract="0.39745313"
                           z3="8.05797"
                           zFract="0.34881038"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01135"
                           xFract="0.89559256"
                           y3="1.29927"
                           yFract="0.14484228"
                           z3="8.10284"
                           zFract="0.35098779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2680"
                           xFract="0.88601817"
                           y3="3.65917"
                           yFract="0.40792331"
                           z3="8.08588"
                           zFract="0.34262076"/>
                     <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="8.85312"
                           xFract="0.57138733"
                           y3="5.12137"
                           yFract="0.57092898"
                           z3="6.00392"
                           zFract="0.24898333"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1264"
                           xFract="0.56728932"
                           y3="7.4116"
                           yFract="0.82624322"
                           z3="6.23078"
                           zFract="0.25218069"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42285"
                           xFract="0.8168326"
                           y3="5.17461"
                           yFract="0.57686416"
                           z3="6.1178"
                           zFract="0.24684882"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6962"
                           xFract="0.81836777"
                           y3="7.36352"
                           yFract="0.82088328"
                           z3="6.37697"
                           zFract="0.2517386"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02004"
                           xFract="0.64311574"
                           y3="5.86098"
                           yFract="0.65338051"
                           z3="8.15078"
                           zFract="0.34560451"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28036"
                           xFract="0.64381341"
                           y3="8.04229"
                           yFract="0.89655238"
                           z3="8.47219"
                           zFract="0.35347916"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.61689"
                           xFract="0.89966104"
                           y3="5.76154"
                           yFract="0.64229497"
                           z3="8.34237"
                           zFract="0.34731073"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.9380"
                           xFract="0.90039918"
                           y3="8.04794"
                           yFract="0.89718224"
                           z3="8.54483"
                           zFract="0.34922602"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.70165"
                           xFract="0.44091252"
                           y3="1.9851"
                           yFract="0.22129843"
                           z3="9.76204"
                           zFract="0.44050867"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.03556"
                           xFract="0.23204369"
                           y3="6.32764"
                           yFract="0.70540365"
                           z3="9.86003"
                           zFract="0.43691284"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.93606"
                           xFract="0.7475218"
                           y3="2.09393"
                           yFract="0.23343077"
                           z3="9.96952"
                           zFract="0.44077658"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.64899"
                           xFract="0.13557544"
                           y3="0.42901"
                           yFract="0.04782592"
                           z3="10.0769"
                           zFract="0.46964703"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.51762"
                           xFract="0.524843"
                           y3="7.11625"
                           yFract="0.79331768"
                           z3="10.08272"
                           zFract="0.43604799"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.65792"
                           xFract="0.77130876"
                           y3="8.14432"
                           yFract="0.90792666"
                           z3="10.47097"
                           zFract="0.44357545"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.40896"
                           xFract="0.95702082"
                           y3="4.36666"
                           yFract="0.48679411"
                           z3="10.1629"
                           zFract="0.43607757"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.69894"
                           xFract="0.22045206"
                           y3="4.20969"
                           yFract="0.46929514"
                           z3="8.33797"
                           zFract="0.37254238"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.34154"
                           xFract="0.47350048"
                           y3="4.25286"
                           yFract="0.47410772"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02061"
                           xFract="0.06522206"
                           y3="0.60209"
                           yFract="0.06712084"
                           z3="5.38359"
                           zFract="0.24988352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31188"
                           xFract="0.065247"
                           y3="2.84939"
                           yFract="0.31764925"
                           z3="5.4106"
                           zFract="0.24367782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68795"
                           xFract="0.3215971"
                           y3="0.62842"
                           yFract="0.0700561"
                           z3="5.48962"
                           zFract="0.24714218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98278"
                           xFract="0.32249204"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="5.60591"
                           zFract="0.24515154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24774"
                           xFract="0.14667781"
                           y3="1.27134"
                           yFract="0.14172865"
                           z3="7.39606"
                           zFract="0.34011204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46462"
                           xFract="0.14181086"
                           y3="3.47724"
                           yFract="0.3876418"
                           z3="7.51483"
                           zFract="0.33851658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77241"
                           xFract="0.38904404"
                           y3="1.30159"
                           yFract="0.14510091"
                           z3="7.68024"
                           zFract="0.34617553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1227"
                           xFract="0.39743184"
                           y3="3.50103"
                           yFract="0.39029391"
                           z3="7.86547"
                           zFract="0.34733946"/>
                     <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="3.64604"
                           xFract="0.06930904"
                           y3="5.09865"
                           yFract="0.56839616"
                           z3="5.59521"
                           zFract="0.24477586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95056"
                           xFract="0.06914932"
                           y3="7.37234"
                           yFract="0.82186653"
                           z3="5.84006"
                           zFract="0.24875892"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.28061"
                           xFract="0.32452217"
                           y3="5.08886"
                           yFract="0.56730478"
                           z3="5.77598"
                           zFract="0.24571336"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53241"
                           xFract="0.3184933"
                           y3="7.37647"
                           yFract="0.82232694"
                           z3="6.0007"
                           zFract="0.24887617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88653"
                           xFract="0.15219561"
                           y3="5.76539"
                           yFract="0.64272416"
                           z3="7.78036"
                           zFract="0.34311181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15853"
                           xFract="0.15155119"
                           y3="7.9912"
                           yFract="0.89085688"
                           z3="8.07025"
                           zFract="0.34939228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4116"
                           xFract="0.39703777"
                           y3="5.75175"
                           yFract="0.64120358"
                           z3="7.96397"
                           zFract="0.34450561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64158"
                           xFract="0.38722486"
                           y3="8.06952"
                           yFract="0.89958797"
                           z3="8.19121"
                           zFract="0.34779983"/>
                     <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="6.28477"
                           xFract="0.57237426"
                           y3="0.6328"
                           yFract="0.07054438"
                           z3="5.8023"
                           zFract="0.25438444"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53957"
                           xFract="0.57189863"
                           y3="2.82563"
                           yFract="0.31500049"
                           z3="5.89979"
                           zFract="0.25169805"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79863"
                           xFract="0.81453962"
                           y3="0.64785"
                           yFract="0.07222215"
                           z3="5.95371"
                           zFract="0.25424445"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0876"
                           xFract="0.81583824"
                           y3="2.86821"
                           yFract="0.3197473"
                           z3="5.92055"
                           zFract="0.24525339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38316"
                           xFract="0.64186632"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.21151"
                           zFract="0.36370503"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71352"
                           xFract="0.64395508"
                           y3="3.57157"
                           yFract="0.39815769"
                           z3="8.04878"
                           zFract="0.3483888"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02193"
                           xFract="0.89727498"
                           y3="1.28739"
                           yFract="0.1435179"
                           z3="8.07525"
                           zFract="0.34967625"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25949"
                           xFract="0.88513113"
                           y3="3.66033"
                           yFract="0.40805263"
                           z3="8.08418"
                           zFract="0.34256323"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           z3="7.51132"
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.00325"
                           xFract="0.06427586"
                           y3="0.58891"
                           yFract="0.06565153"
                           z3="5.35322"
                           zFract="0.2485237"/>
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                           x3="2.29588"
                           xFract="0.06193725"
                           y3="2.88114"
                           yFract="0.32118873"
                           z3="5.38681"
                           zFract="0.24254927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6910"
                           xFract="0.32249333"
                           y3="0.61759"
                           yFract="0.06884877"
                           z3="5.45972"
                           zFract="0.24574169"/>
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                           id="a12"
                           x3="4.9866"
                           xFract="0.32320449"
                           y3="2.86007"
                           yFract="0.31883985"
                           z3="5.58142"
                           zFract="0.24399614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26199"
                           xFract="0.14590623"
                           y3="1.31004"
                           yFract="0.14604292"
                           z3="7.28871"
                           zFract="0.33494478"/>
                     <atom elementType="Cu"
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                           x3="3.47051"
                           xFract="0.14158168"
                           y3="3.49162"
                           yFract="0.38924488"
                           z3="7.50964"
                           zFract="0.33823086"/>
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                           id="a15"
                           x3="4.77658"
                           xFract="0.3898836"
                           y3="1.29373"
                           yFract="0.14422468"
                           z3="7.6865"
                           zFract="0.34647178"/>
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                           id="a16"
                           x3="6.09066"
                           xFract="0.39466789"
                           y3="3.49503"
                           yFract="0.38962503"
                           z3="7.84643"
                           zFract="0.3465442"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06827347"
                           y3="5.11655"
                           yFract="0.57039165"
                           z3="5.6014"
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                           x3="4.93261"
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                           y3="7.37614"
                           yFract="0.82229015"
                           z3="5.83171"
                           zFract="0.24841067"/>
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                           xFract="0.32315652"
                           y3="5.10031"
                           yFract="0.56858122"
                           z3="5.75246"
                           zFract="0.24460706"/>
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                           y3="7.37352"
                           yFract="0.82199807"
                           z3="5.98961"
                           zFract="0.2483187"/>
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                           y3="5.74357"
                           yFract="0.64029168"
                           z3="7.72786"
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                           xFract="0.14828819"
                           y3="7.97436"
                           yFract="0.88897956"
                           z3="7.9935"
                           zFract="0.345927"/>
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                           x3="7.43043"
                           xFract="0.39964706"
                           y3="5.73754"
                           yFract="0.63961945"
                           z3="7.94574"
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                           xFract="0.39117631"
                           y3="8.04202"
                           yFract="0.89652228"
                           z3="8.14957"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.00409"
                           xFract="0.06454642"
                           y3="0.5855"
                           yFract="0.06527139"
                           z3="5.33652"
                           zFract="0.24773957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29877"
                           xFract="0.06152636"
                           y3="2.89357"
                           yFract="0.32257442"
                           z3="5.38517"
                           zFract="0.24244285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69432"
                           xFract="0.32289977"
                           y3="0.61605"
                           yFract="0.06867709"
                           z3="5.45452"
                           zFract="0.24548951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98183"
                           xFract="0.32282669"
                           y3="2.85857"
                           yFract="0.31867263"
                           z3="5.58536"
                           zFract="0.24419818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26332"
                           xFract="0.14615196"
                           y3="1.30793"
                           yFract="0.14580769"
                           z3="7.2899"
                           zFract="0.33500057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46581"
                           xFract="0.14086803"
                           y3="3.49629"
                           yFract="0.38976549"
                           z3="7.51836"
                           zFract="0.33864777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77773"
                           xFract="0.39034073"
                           y3="1.2875"
                           yFract="0.14353016"
                           z3="7.69092"
                           zFract="0.34668726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09745"
                           xFract="0.395618"
                           y3="3.48974"
                           yFract="0.3890353"
                           z3="7.84488"
                           zFract="0.34646036"/>
                     <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="3.64527"
                           xFract="0.06810733"
                           y3="5.11895"
                           yFract="0.5706592"
                           z3="5.6030"
                           zFract="0.24511147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92662"
                           xFract="0.06670078"
                           y3="7.37476"
                           yFract="0.82213631"
                           z3="5.8249"
                           zFract="0.24810917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.27237"
                           xFract="0.32301263"
                           y3="5.1017"
                           yFract="0.56873618"
                           z3="5.75228"
                           zFract="0.24459825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54683"
                           xFract="0.32030424"
                           y3="7.36896"
                           yFract="0.82148973"
                           z3="5.98772"
                           zFract="0.2482351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88722"
                           xFract="0.15358117"
                           y3="5.74164"
                           yFract="0.64007652"
                           z3="7.72675"
                           zFract="0.34062179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11393"
                           xFract="0.14814677"
                           y3="7.97487"
                           yFract="0.88903641"
                           z3="7.98702"
                           zFract="0.34562399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42845"
                           xFract="0.39896588"
                           y3="5.74636"
                           yFract="0.6406027"
                           z3="7.95074"
                           zFract="0.3438422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66994"
                           xFract="0.39153668"
                           y3="8.04124"
                           yFract="0.89643532"
                           z3="8.14081"
                           zFract="0.34538888"/>
                     <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="6.2919"
                           xFract="0.57259647"
                           y3="0.64121"
                           yFract="0.07148192"
                           z3="5.78238"
                           zFract="0.2534106"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53917"
                           xFract="0.57177944"
                           y3="2.82708"
                           yFract="0.31516214"
                           z3="5.85343"
                           zFract="0.24951093"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78925"
                           xFract="0.81412936"
                           y3="0.63891"
                           yFract="0.07122552"
                           z3="5.93785"
                           zFract="0.25353866"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0903"
                           xFract="0.8157194"
                           y3="2.87505"
                           yFract="0.32050982"
                           z3="5.93209"
                           zFract="0.24577828"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39384"
                           xFract="0.64507163"
                           y3="1.25426"
                           yFract="0.13982458"
                           z3="8.22377"
                           zFract="0.36431762"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69036"
                           xFract="0.64155862"
                           y3="3.57441"
                           yFract="0.39847429"
                           z3="8.03212"
                           zFract="0.34766537"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04333"
                           xFract="0.90117224"
                           y3="1.25446"
                           yFract="0.13984687"
                           z3="7.99589"
                           zFract="0.3459277"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23775"
                           xFract="0.88283307"
                           y3="3.66387"
                           yFract="0.40844727"
                           z3="8.0952"
                           zFract="0.34313964"/>
                     <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="8.85885"
                           xFract="0.57112657"
                           y3="5.13604"
                           yFract="0.57256439"
                           z3="5.95183"
                           zFract="0.24648628"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14659"
                           xFract="0.56860626"
                           y3="7.42303"
                           yFract="0.82751744"
                           z3="6.19299"
                           zFract="0.25032156"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42111"
                           xFract="0.81647782"
                           y3="5.17797"
                           yFract="0.57723874"
                           z3="6.10971"
                           zFract="0.24646679"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69519"
                           xFract="0.81755323"
                           y3="7.37643"
                           yFract="0.82232248"
                           z3="6.36405"
                           zFract="0.25111078"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00184"
                           xFract="0.64101215"
                           y3="5.86718"
                           yFract="0.65407169"
                           z3="8.16218"
                           zFract="0.34618418"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28825"
                           xFract="0.64428233"
                           y3="8.04758"
                           yFract="0.89714211"
                           z3="8.49894"
                           zFract="0.35470881"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.63574"
                           xFract="0.89962398"
                           y3="5.79502"
                           yFract="0.64602731"
                           z3="8.31984"
                           zFract="0.34613815"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.92052"
                           xFract="0.89976791"
                           y3="8.02888"
                           yFract="0.89505743"
                           z3="8.57782"
                           zFract="0.35086376"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67198"
                           xFract="0.44101095"
                           y3="1.93168"
                           yFract="0.21534318"
                           z3="9.75079"
                           zFract="0.44015307"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.0116"
                           xFract="0.22239695"
                           y3="6.45965"
                           yFract="0.72012009"
                           z3="9.8285"
                           zFract="0.43527488"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.94546"
                           xFract="0.75690727"
                           y3="1.94128"
                           yFract="0.21641338"
                           z3="9.93987"
                           zFract="0.43960642"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.85197"
                           xFract="0.14955945"
                           y3="0.53052"
                           yFract="0.05914223"
                           z3="10.43972"
                           zFract="0.48599861"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.44478"
                           xFract="0.51686792"
                           y3="7.13307"
                           yFract="0.79519277"
                           z3="10.09192"
                           zFract="0.43666386"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.59356"
                           xFract="0.7740607"
                           y3="7.98273"
                           yFract="0.88991264"
                           z3="10.50356"
                           zFract="0.44556764"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.3840"
                           xFract="0.95722692"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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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"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.00754"
                           xFract="0.06565291"
                           y3="0.57158"
                           yFract="0.06371959"
                           z3="5.26822"
                           zFract="0.24453254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31058"
                           xFract="0.05984588"
                           y3="2.94439"
                           yFract="0.32823982"
                           z3="5.37845"
                           zFract="0.24200705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70791"
                           xFract="0.32456162"
                           y3="0.60978"
                           yFract="0.06797811"
                           z3="5.43328"
                           zFract="0.24445931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96229"
                           xFract="0.32127772"
                           y3="2.85245"
                           yFract="0.31799038"
                           z3="5.60145"
                           zFract="0.24502342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26877"
                           xFract="0.14715802"
                           y3="1.2993"
                           yFract="0.14484562"
                           z3="7.29476"
                           zFract="0.33522841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44658"
                           xFract="0.13795074"
                           y3="3.51535"
                           yFract="0.3918903"
                           z3="7.55401"
                           zFract="0.34035231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78244"
                           xFract="0.39220984"
                           y3="1.26204"
                           yFract="0.14069189"
                           z3="7.70902"
                           zFract="0.3475696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1252"
                           xFract="0.39949992"
                           y3="3.46814"
                           yFract="0.38662734"
                           z3="7.83854"
                           zFract="0.34611744"/>
                     <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="3.64387"
                           xFract="0.06742779"
                           y3="5.12875"
                           yFract="0.5717517"
                           z3="5.60955"
                           zFract="0.24540798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90215"
                           xFract="0.06464971"
                           y3="7.3691"
                           yFract="0.82150533"
                           z3="5.79703"
                           zFract="0.24687517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26956"
                           xFract="0.32242559"
                           y3="5.10738"
                           yFract="0.56936938"
                           z3="5.75152"
                           zFract="0.24456103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54983"
                           xFract="0.321631"
                           y3="7.35029"
                           yFract="0.8194084"
                           z3="5.97999"
                           zFract="0.24789316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.88079"
                           xFract="0.15339832"
                           y3="5.73374"
                           yFract="0.63919583"
                           z3="7.72223"
                           zFract="0.34044043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10915"
                           xFract="0.14756699"
                           y3="7.97699"
                           yFract="0.88927275"
                           z3="7.96055"
                           zFract="0.34438619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42036"
                           xFract="0.39618196"
                           y3="5.78241"
                           yFract="0.64462155"
                           z3="7.97117"
                           zFract="0.3447686"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68334"
                           xFract="0.39300913"
                           y3="8.03805"
                           yFract="0.8960797"
                           z3="8.10498"
                           zFract="0.34366618"/>
                     <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="6.28038"
                           xFract="0.57163116"
                           y3="0.63854"
                           yFract="0.07118427"
                           z3="5.76697"
                           zFract="0.25272173"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54518"
                           xFract="0.57161461"
                           y3="2.84051"
                           yFract="0.31665931"
                           z3="5.82446"
                           zFract="0.24810523"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78293"
                           xFract="0.81406431"
                           y3="0.62908"
                           yFract="0.07012967"
                           z3="5.90099"
                           zFract="0.25183538"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09192"
                           xFract="0.81559779"
                           y3="2.88006"
                           yFract="0.32106833"
                           z3="5.9571"
                           zFract="0.24694445"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64912199"
                           y3="1.23135"
                           yFract="0.13727057"
                           z3="8.19511"
                           zFract="0.36292165"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6936"
                           xFract="0.64457062"
                           y3="3.52581"
                           yFract="0.39305637"
                           z3="8.03077"
                           zFract="0.34767354"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02926"
                           xFract="0.89993933"
                           y3="1.25217"
                           yFract="0.13959158"
                           z3="7.98332"
                           zFract="0.34537946"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23623"
                           xFract="0.88173989"
                           y3="3.68091"
                           yFract="0.41034688"
                           z3="8.12714"
                           zFract="0.34462152"/>
                     <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"
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                           yFract="0.99343384"
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.38531"
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                           xFract="0.32467131"
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                           yFract="0.06791123"
                           z3="5.43393"
                           zFract="0.24448868"/>
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                           z3="7.56917"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.44">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.01652"
                           xFract="0.06647376"
                           y3="0.57243"
                           yFract="0.06381435"
                           z3="5.25797"
                           zFract="0.24402193"/>
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                           x3="2.3175"
                           xFract="0.0599345"
                           y3="2.95484"
                           yFract="0.32940479"
                           z3="5.38858"
                           zFract="0.24244726"/>
                     <atom elementType="Cu"
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                           x3="3.70907"
                           xFract="0.32472318"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.43424"
                           zFract="0.24450271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95212"
                           xFract="0.32026188"
                           y3="2.85304"
                           yFract="0.31805615"
                           z3="5.6163"
                           zFract="0.24575195"/>
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                           id="a13"
                           x3="2.25476"
                           xFract="0.14676499"
                           y3="1.28199"
                           yFract="0.14291591"
                           z3="7.29313"
                           zFract="0.33522089"/>
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                           x3="3.44423"
                           xFract="0.13711385"
                           y3="3.52633"
                           yFract="0.39311434"
                           z3="7.5764"
                           zFract="0.34139643"/>
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                           x3="4.78897"
                           xFract="0.39338749"
                           y3="1.2522"
                           yFract="0.13959493"
                           z3="7.71683"
                           zFract="0.34793543"/>
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                           xFract="0.40080008"
                           y3="3.46102"
                           yFract="0.3858336"
                           z3="7.84188"
                           zFract="0.3462598"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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"
                           z3="4.1228"
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                           y3="5.13093"
                           yFract="0.57199473"
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                           y3="7.36512"
                           yFract="0.82106164"
                           z3="5.79077"
                           zFract="0.24661041"/>
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                           xFract="0.32239566"
                           y3="5.1063"
                           yFract="0.56924898"
                           z3="5.75743"
                           zFract="0.24484418"/>
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                           xFract="0.32184827"
                           y3="7.34354"
                           yFract="0.81865591"
                           z3="5.97516"
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                           y3="5.73395"
                           yFract="0.63921924"
                           z3="7.7254"
                           zFract="0.34060792"/>
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                           y3="7.99024"
                           yFract="0.89074986"
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                           y3="5.78736"
                           yFract="0.64517337"
                           z3="7.98565"
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                           x3="8.68775"
                           xFract="0.39330493"
                           y3="8.0404"
                           yFract="0.89634168"
                           z3="8.09234"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02592"
                           xFract="0.0671314"
                           y3="0.57695"
                           yFract="0.06431823"
                           z3="5.26392"
                           zFract="0.2442678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3229"
                           xFract="0.06054423"
                           y3="2.95326"
                           yFract="0.32922865"
                           z3="5.40357"
                           zFract="0.24314109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70673"
                           xFract="0.3244781"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.44106"
                           zFract="0.24483046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94508"
                           xFract="0.31943753"
                           y3="2.85563"
                           yFract="0.31834488"
                           z3="5.63018"
                           zFract="0.24642238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23903"
                           xFract="0.14624513"
                           y3="1.26397"
                           yFract="0.14090704"
                           z3="7.29141"
                           zFract="0.33521528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4473"
                           xFract="0.13701356"
                           y3="3.53348"
                           yFract="0.39391142"
                           z3="7.59693"
                           zFract="0.34234361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79495"
                           xFract="0.39421876"
                           y3="1.24764"
                           yFract="0.13908658"
                           z3="7.72232"
                           zFract="0.34818464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13692"
                           xFract="0.40117092"
                           y3="3.45845"
                           yFract="0.3855471"
                           z3="7.84869"
                           zFract="0.34657837"/>
                     <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="3.64226"
                           xFract="0.06715055"
                           y3="5.13094"
                           yFract="0.57199584"
                           z3="5.61529"
                           zFract="0.2456796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89097"
                           xFract="0.06395105"
                           y3="7.36222"
                           yFract="0.82073835"
                           z3="5.7914"
                           zFract="0.24665347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26774"
                           xFract="0.32247734"
                           y3="5.10328"
                           yFract="0.56891231"
                           z3="5.76524"
                           zFract="0.24522003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5451"
                           xFract="0.32174019"
                           y3="7.34009"
                           yFract="0.81827131"
                           z3="5.9713"
                           zFract="0.24751411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86955"
                           xFract="0.15217964"
                           y3="5.73612"
                           yFract="0.63946115"
                           z3="7.73036"
                           zFract="0.34085221"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1139"
                           xFract="0.14640742"
                           y3="8.00614"
                           yFract="0.89252239"
                           z3="7.94373"
                           zFract="0.34353075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4182"
                           xFract="0.39590598"
                           y3="5.78362"
                           yFract="0.64475644"
                           z3="7.99859"
                           zFract="0.34606565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68958"
                           xFract="0.39329968"
                           y3="8.04368"
                           yFract="0.89670733"
                           z3="8.08602"
                           zFract="0.34274481"/>
                     <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="6.26824"
                           xFract="0.57047098"
                           y3="0.6383"
                           yFract="0.07115752"
                           z3="5.76717"
                           zFract="0.25276659"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54575"
                           xFract="0.57129876"
                           y3="2.84719"
                           yFract="0.31740399"
                           z3="5.81682"
                           zFract="0.24773221"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7850"
                           xFract="0.81431605"
                           y3="0.62815"
                           yFract="0.070026"
                           z3="5.87676"
                           zFract="0.25068852"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10012"
                           xFract="0.81640265"
                           y3="2.87984"
                           yFract="0.32104381"
                           z3="5.96922"
                           zFract="0.24749261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42946"
                           xFract="0.6499503"
                           y3="1.22841"
                           yFract="0.13694282"
                           z3="8.1637"
                           zFract="0.36142574"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68699"
                           xFract="0.6450273"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.04355"
                           zFract="0.34832813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02625"
                           xFract="0.89995657"
                           y3="1.24662"
                           yFract="0.13897287"
                           z3="7.97552"
                           zFract="0.34502964"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24316"
                           xFract="0.88404128"
                           y3="3.65153"
                           yFract="0.40707161"
                           z3="8.15687"
                           zFract="0.34605235"/>
                     <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="8.83825"
                           xFract="0.56913917"
                           y3="5.13597"
                           yFract="0.57255659"
                           z3="5.95274"
                           zFract="0.24658874"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.17522"
                           xFract="0.57336233"
                           y3="7.38722"
                           yFract="0.82352535"
                           z3="6.1515"
                           zFract="0.24834251"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41012"
                           xFract="0.81617903"
                           y3="5.16422"
                           yFract="0.57570589"
                           z3="6.13683"
                           zFract="0.24780017"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67631"
                           xFract="0.8153928"
                           y3="7.38247"
                           yFract="0.82299582"
                           z3="6.32541"
                           zFract="0.24933331"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99119"
                           xFract="0.64091282"
                           y3="5.85043"
                           yFract="0.6522044"
                           z3="8.17129"
                           zFract="0.34667242"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27568"
                           xFract="0.64448163"
                           y3="8.02211"
                           yFract="0.89430272"
                           z3="8.51294"
                           zFract="0.35544772"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5757"
                           xFract="0.89377527"
                           y3="5.79583"
                           yFract="0.64611761"
                           z3="8.32383"
                           zFract="0.34649817"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8750"
                           xFract="0.89534331"
                           y3="8.02932"
                           yFract="0.89510649"
                           z3="8.56713"
                           zFract="0.35049034"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.61756"
                           xFract="0.43696549"
                           y3="1.9098"
                           yFract="0.212904"
                           z3="9.7848"
                           zFract="0.4419502"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.99229"
                           xFract="0.21242892"
                           y3="6.60554"
                           yFract="0.73638386"
                           z3="9.79292"
                           zFract="0.43340936"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.98719"
                           xFract="0.76423629"
                           y3="1.88194"
                           yFract="0.20979818"
                           z3="9.95726"
                           zFract="0.44040504"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.9792"
                           xFract="0.1558174"
                           y3="0.6393"
                           yFract="0.071269"
                           z3="10.77597"
                           zFract="0.50130386"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.39244"
                           xFract="0.51165412"
                           y3="7.13585"
                           yFract="0.79550268"
                           z3="10.07595"
                           zFract="0.43605726"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.56179"
                           xFract="0.77528556"
                           y3="7.90537"
                           yFract="0.88128857"
                           z3="10.51207"
                           zFract="0.44618976"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36147"
                           xFract="0.9566728"
                           y3="4.29026"
                           yFract="0.47827706"
                           z3="10.16837"
                           zFract="0.4366001"/>
                     <atom elementType="H"
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                           x3="4.71933"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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 a63" 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04895"
                           xFract="0.06854461"
                           y3="0.59159"
                           yFract="0.0659503"
                           z3="5.27919"
                           zFract="0.24489687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34085"
                           xFract="0.06302514"
                           y3="2.93983"
                           yFract="0.32773148"
                           z3="5.45512"
                           zFract="0.24554228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69957"
                           xFract="0.32372434"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.46356"
                           zFract="0.24591013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92529"
                           xFract="0.31694202"
                           y3="2.86612"
                           yFract="0.31951431"
                           z3="5.67419"
                           zFract="0.24853701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21412"
                           xFract="0.14630668"
                           y3="1.2195"
                           yFract="0.13594954"
                           z3="7.30411"
                           zFract="0.33596023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46224"
                           xFract="0.13765586"
                           y3="3.54792"
                           yFract="0.39552119"
                           z3="7.67608"
                           zFract="0.34600828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80727"
                           xFract="0.39588279"
                           y3="1.23912"
                           yFract="0.13813677"
                           z3="7.74051"
                           zFract="0.34902097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13645"
                           xFract="0.40133817"
                           y3="3.45462"
                           yFract="0.38512013"
                           z3="7.87789"
                           zFract="0.34796289"/>
                     <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="3.63661"
                           xFract="0.06678098"
                           y3="5.12776"
                           yFract="0.57164134"
                           z3="5.62594"
                           zFract="0.24620336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88839"
                           xFract="0.0640454"
                           y3="7.35603"
                           yFract="0.82004829"
                           z3="5.79937"
                           zFract="0.24704703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2631"
                           xFract="0.32267297"
                           y3="5.09168"
                           yFract="0.56761915"
                           z3="5.7928"
                           zFract="0.24655223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53266"
                           xFract="0.32116852"
                           y3="7.32873"
                           yFract="0.8170049"
                           z3="5.96226"
                           zFract="0.24714275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86263"
                           xFract="0.15115255"
                           y3="5.74257"
                           yFract="0.6401802"
                           z3="7.75094"
                           zFract="0.34183174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11893"
                           xFract="0.14466462"
                           y3="8.04628"
                           yFract="0.89699718"
                           z3="7.92592"
                           zFract="0.34260946"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41193"
                           xFract="0.39585964"
                           y3="5.77354"
                           yFract="0.64363272"
                           z3="8.04316"
                           zFract="0.34820204"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69235"
                           xFract="0.39314263"
                           y3="8.05133"
                           yFract="0.89756015"
                           z3="8.06758"
                           zFract="0.3418546"/>
                     <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="6.25353"
                           xFract="0.56905126"
                           y3="0.63826"
                           yFract="0.07115306"
                           z3="5.77496"
                           zFract="0.2531764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54159"
                           xFract="0.57084444"
                           y3="2.84813"
                           yFract="0.31750878"
                           z3="5.82231"
                           zFract="0.24800149"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79442"
                           xFract="0.8150195"
                           y3="0.63188"
                           yFract="0.07044182"
                           z3="5.85402"
                           zFract="0.24958293"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11532"
                           xFract="0.81799468"
                           y3="2.87763"
                           yFract="0.32079744"
                           z3="5.97729"
                           zFract="0.24783294"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4272"
                           xFract="0.64944419"
                           y3="1.23359"
                           yFract="0.13752029"
                           z3="8.11351"
                           zFract="0.35905717"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67796"
                           xFract="0.64487688"
                           y3="3.49307"
                           yFract="0.38940653"
                           z3="8.07404"
                           zFract="0.34981351"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01134"
                           xFract="0.89911726"
                           y3="1.23578"
                           yFract="0.13776443"
                           z3="7.97022"
                           zFract="0.34484088"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25462"
                           xFract="0.88851979"
                           y3="3.59083"
                           yFract="0.40030479"
                           z3="8.1993"
                           zFract="0.34812121"/>
                     <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"
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                           y3="8.91134"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           z3="5.2788"
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                           z3="5.48342"
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                           z3="5.47428"
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                           zFract="0.24937267"/>
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                           yFract="0.39448554"
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                           z3="5.6349"
                           zFract="0.24665947"/>
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                           z3="7.76825"
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                           z3="1.74864"
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.49">
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04185"
                           xFract="0.06726966"
                           y3="0.60219"
                           yFract="0.06713198"
                           z3="5.2872"
                           zFract="0.24527732"/>
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                           x3="2.35303"
                           xFract="0.06595674"
                           y3="2.90824"
                           yFract="0.32420983"
                           z3="5.48982"
                           zFract="0.24719599"/>
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                           id="a11"
                           x3="3.69758"
                           xFract="0.32351921"
                           y3="0.61057"
                           yFract="0.06806618"
                           z3="5.47241"
                           zFract="0.24633276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92544"
                           xFract="0.31631291"
                           y3="2.87771"
                           yFract="0.32080636"
                           z3="5.69365"
                           zFract="0.24943476"/>
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                           id="a13"
                           x3="2.24164"
                           xFract="0.14861482"
                           y3="1.22584"
                           yFract="0.13665632"
                           z3="7.35329"
                           zFract="0.33818904"/>
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                           id="a14"
                           x3="3.48727"
                           xFract="0.14077562"
                           y3="3.53531"
                           yFract="0.39411543"
                           z3="7.76541"
                           zFract="0.35016898"/>
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                           id="a15"
                           x3="4.80183"
                           xFract="0.39482217"
                           y3="1.24875"
                           yFract="0.13921032"
                           z3="7.74979"
                           zFract="0.34945814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12247"
                           xFract="0.39940373"
                           y3="3.46512"
                           yFract="0.38629067"
                           z3="7.91999"
                           zFract="0.34997069"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06630521"
                           y3="5.11523"
                           yFract="0.5702445"
                           z3="5.64492"
                           zFract="0.24715416"/>
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                           y3="7.35978"
                           yFract="0.82046634"
                           z3="5.81774"
                           zFract="0.24785142"/>
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                           xFract="0.32256194"
                           y3="5.07951"
                           yFract="0.56626244"
                           z3="5.81232"
                           zFract="0.2475164"/>
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                           xFract="0.32018933"
                           y3="7.32067"
                           yFract="0.81610637"
                           z3="5.96915"
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                           xFract="0.15191083"
                           y3="5.74721"
                           yFract="0.64069746"
                           z3="7.7830"
                           zFract="0.34330528"/>
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                           xFract="0.14405245"
                           y3="8.04068"
                           yFract="0.8963729"
                           z3="7.92347"
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                           xFract="0.39391049"
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                           yFract="0.64378099"
                           z3="8.07855"
                           zFract="0.34992442"/>
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                           x3="8.6820"
                           xFract="0.39265415"
                           y3="8.04211"
                           yFract="0.89653231"
                           z3="8.06713"
                           zFract="0.34187865"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04042"
                           xFract="0.0670498"
                           y3="0.60366"
                           yFract="0.06729586"
                           z3="5.29019"
                           zFract="0.24541997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35424"
                           xFract="0.06628472"
                           y3="2.90444"
                           yFract="0.32378621"
                           z3="5.4921"
                           zFract="0.24730634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69772"
                           xFract="0.32353941"
                           y3="0.61045"
                           yFract="0.06805281"
                           z3="5.47175"
                           zFract="0.24630144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92668"
                           xFract="0.31637114"
                           y3="2.87882"
                           yFract="0.3209301"
                           z3="5.69423"
                           zFract="0.24945667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2387"
                           xFract="0.14830786"
                           y3="1.22625"
                           yFract="0.13670203"
                           z3="7.35707"
                           zFract="0.33837507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49062"
                           xFract="0.14116498"
                           y3="3.53413"
                           yFract="0.39398388"
                           z3="7.7766"
                           zFract="0.35068889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80245"
                           xFract="0.39483935"
                           y3="1.24952"
                           yFract="0.13929616"
                           z3="7.74998"
                           zFract="0.34946402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12277"
                           xFract="0.39935054"
                           y3="3.4666"
                           yFract="0.38645566"
                           z3="7.92577"
                           zFract="0.35023988"/>
                     <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="3.62284"
                           xFract="0.06625178"
                           y3="5.11332"
                           yFract="0.57003157"
                           z3="5.64848"
                           zFract="0.24732996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91041"
                           xFract="0.06595016"
                           y3="7.36006"
                           yFract="0.82049756"
                           z3="5.81924"
                           zFract="0.24791362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25393"
                           xFract="0.32253678"
                           y3="5.07817"
                           yFract="0.56611306"
                           z3="5.81346"
                           zFract="0.24757536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51613"
                           xFract="0.3200721"
                           y3="7.3197"
                           yFract="0.81599823"
                           z3="5.97083"
                           zFract="0.2476096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8723"
                           xFract="0.15177354"
                           y3="5.74822"
                           yFract="0.64081006"
                           z3="7.78824"
                           zFract="0.34355308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10795"
                           xFract="0.14397475"
                           y3="8.03959"
                           yFract="0.89625138"
                           z3="7.92343"
                           zFract="0.34253491"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38989"
                           xFract="0.39361421"
                           y3="5.77561"
                           yFract="0.64386349"
                           z3="8.0824"
                           zFract="0.35011233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6799"
                           xFract="0.39259553"
                           y3="8.03951"
                           yFract="0.89624246"
                           z3="8.06857"
                           zFract="0.34195695"/>
                     <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="6.25239"
                           xFract="0.5693631"
                           y3="0.63066"
                           yFract="0.07030581"
                           z3="5.78176"
                           zFract="0.253513"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53035"
                           xFract="0.5707636"
                           y3="2.83002"
                           yFract="0.31548989"
                           z3="5.85739"
                           zFract="0.24971818"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80595"
                           xFract="0.81588804"
                           y3="0.63631"
                           yFract="0.07093567"
                           z3="5.85754"
                           zFract="0.24970823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12337"
                           xFract="0.81888167"
                           y3="2.87567"
                           yFract="0.32057894"
                           z3="5.97353"
                           zFract="0.2476357"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40893"
                           xFract="0.64711671"
                           y3="1.2437"
                           yFract="0.13864735"
                           z3="8.06361"
                           zFract="0.35674024"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67541"
                           xFract="0.64486861"
                           y3="3.48878"
                           yFract="0.38892828"
                           z3="8.11431"
                           zFract="0.35172675"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97576"
                           xFract="0.89580455"
                           y3="1.2335"
                           yFract="0.13751026"
                           z3="7.99154"
                           zFract="0.34595258"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2615"
                           xFract="0.89178981"
                           y3="3.54392"
                           yFract="0.39507527"
                           z3="8.23312"
                           zFract="0.34977431"/>
                     <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="8.80245"
                           xFract="0.56804754"
                           y3="5.09331"
                           yFract="0.56780086"
                           z3="6.01898"
                           zFract="0.24988648"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12959"
                           xFract="0.57101451"
                           y3="7.35007"
                           yFract="0.81938387"
                           z3="6.17083"
                           zFract="0.24944763"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39287"
                           xFract="0.81750747"
                           y3="5.11027"
                           yFract="0.56969156"
                           z3="6.16479"
                           zFract="0.24925835"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65614"
                           xFract="0.81480026"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.33391"
                           zFract="0.2498331"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9557"
                           xFract="0.64082794"
                           y3="5.79018"
                           yFract="0.64548775"
                           z3="8.16166"
                           zFract="0.3464214"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23711"
                           xFract="0.64216933"
                           y3="7.99661"
                           yFract="0.89145998"
                           z3="8.49583"
                           zFract="0.35479487"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52137"
                           xFract="0.88983124"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.36066"
                           zFract="0.34843079"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84551"
                           xFract="0.89340782"
                           y3="8.01284"
                           yFract="0.8932693"
                           z3="8.49273"
                           zFract="0.34709503"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.64429"
                           xFract="0.44119583"
                           y3="1.88015"
                           yFract="0.20959863"
                           z3="9.80161"
                           zFract="0.44271517"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.96433"
                           xFract="0.19827344"
                           y3="6.81178"
                           yFract="0.75937545"
                           z3="9.82602"
                           zFract="0.43470625"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.97415"
                           xFract="0.76430187"
                           y3="1.85806"
                           yFract="0.20713604"
                           z3="10.00017"
                           zFract="0.44250574"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.09177"
                           xFract="0.15792501"
                           y3="0.7973"
                           yFract="0.08888279"
                           z3="11.21538"
                           zFract="0.52143317"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.3308"
                           xFract="0.50692518"
                           y3="7.11371"
                           yFract="0.79303452"
                           z3="10.04133"
                           zFract="0.43463978"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.54346"
                           xFract="0.77293895"
                           y3="7.91572"
                           yFract="0.88244239"
                           z3="10.47469"
                           zFract="0.44446291"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.3648"
                           xFract="0.95841574"
                           y3="4.26467"
                           yFract="0.47542429"
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                           zFract="0.44031043"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <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 a63" 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.03269"
                           xFract="0.06591331"
                           y3="0.61067"
                           yFract="0.06807733"
                           z3="5.31068"
                           zFract="0.24639666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35978"
                           xFract="0.06768486"
                           y3="2.88887"
                           yFract="0.32205047"
                           z3="5.49569"
                           zFract="0.24748563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69773"
                           xFract="0.32360201"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.46615"
                           zFract="0.24603922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93645"
                           xFract="0.31714729"
                           y3="2.88185"
                           yFract="0.32126788"
                           z3="5.69236"
                           zFract="0.24933525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21045"
                           xFract="0.14553655"
                           y3="1.22698"
                           yFract="0.13678341"
                           z3="7.36966"
                           zFract="0.33904898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50734"
                           xFract="0.1431205"
                           y3="3.52802"
                           yFract="0.39330274"
                           z3="7.83033"
                           zFract="0.3531842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80774"
                           xFract="0.39528295"
                           y3="1.25074"
                           yFract="0.13943217"
                           z3="7.74623"
                           zFract="0.34926991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13139"
                           xFract="0.39963125"
                           y3="3.47655"
                           yFract="0.38756488"
                           z3="7.95681"
                           zFract="0.35166191"/>
                     <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="3.61561"
                           xFract="0.06612653"
                           y3="5.10299"
                           yFract="0.56887999"
                           z3="5.67041"
                           zFract="0.24840207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92213"
                           xFract="0.06717303"
                           y3="7.35844"
                           yFract="0.82031696"
                           z3="5.82113"
                           zFract="0.24797162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24814"
                           xFract="0.32225808"
                           y3="5.07311"
                           yFract="0.56554897"
                           z3="5.81582"
                           zFract="0.2477118"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.3196381"
                           y3="7.31493"
                           yFract="0.81546648"
                           z3="5.98082"
                           zFract="0.24810945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86038"
                           xFract="0.15030033"
                           y3="5.7540"
                           yFract="0.64145441"
                           z3="7.81705"
                           zFract="0.34493621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09964"
                           xFract="0.14344023"
                           y3="8.03475"
                           yFract="0.89571182"
                           z3="7.9259"
                           zFract="0.34268344"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37715"
                           xFract="0.39221222"
                           y3="5.77868"
                           yFract="0.64420573"
                           z3="8.09988"
                           zFract="0.35096814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66617"
                           xFract="0.39207464"
                           y3="8.02499"
                           yFract="0.89462378"
                           z3="8.08098"
                           zFract="0.34260594"/>
                     <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="6.25524"
                           xFract="0.57027665"
                           y3="0.61917"
                           yFract="0.06902491"
                           z3="5.77841"
                           zFract="0.25336601"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52356"
                           xFract="0.57085025"
                           y3="2.81664"
                           yFract="0.31399829"
                           z3="5.88453"
                           zFract="0.25103976"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80696"
                           xFract="0.81609062"
                           y3="0.63442"
                           yFract="0.07072498"
                           z3="5.86382"
                           zFract="0.25000457"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11892"
                           xFract="0.81860422"
                           y3="2.87292"
                           yFract="0.32027237"
                           z3="5.97441"
                           zFract="0.24769463"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39024"
                           xFract="0.64507959"
                           y3="1.24785"
                           yFract="0.13910999"
                           z3="8.03903"
                           zFract="0.3556283"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66424"
                           xFract="0.64398545"
                           y3="3.48524"
                           yFract="0.38853364"
                           z3="8.13578"
                           zFract="0.35277719"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97917"
                           xFract="0.8957138"
                           y3="1.24107"
                           yFract="0.13835416"
                           z3="8.01652"
                           zFract="0.3471079"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26609"
                           xFract="0.89373117"
                           y3="3.51695"
                           yFract="0.39206866"
                           z3="8.24874"
                           zFract="0.35054258"/>
                     <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"
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                           yFract="0.74343384"
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <atom elementType="Cu"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0657484"
                           y3="0.61169"
                           yFract="0.06819104"
                           z3="5.31366"
                           zFract="0.2465387"/>
                     <atom elementType="Cu"
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                           xFract="0.06788922"
                           y3="2.8866"
                           yFract="0.32179741"
                           z3="5.49621"
                           zFract="0.2475116"/>
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                           z3="5.46533"
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                           xFract="0.31726012"
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                           yFract="0.32131693"
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                           zFract="0.24931769"/>
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                           y3="1.22708"
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                           z3="7.37149"
                           zFract="0.33914695"/>
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                           z3="7.83813"
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                           xFract="0.39534739"
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                           zFract="0.34924192"/>
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                           z3="7.96131"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           z3="5.67359"
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                           zFract="0.34513738"/>
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                           yFract="0.89563378"
                           z3="7.92626"
                           zFract="0.34270507"/>
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                           xFract="0.3920084"
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                           yFract="0.6442559"
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                           xFract="0.39199945"
                           y3="8.02288"
                           yFract="0.89438856"
                           z3="8.08278"
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                           y3="1.51089"
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                           zFract="0.05000415"/>
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                           y3="3.75345"
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                           z3="1.74864"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
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                           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="0.06565176"
                           y3="0.61162"
                           yFract="0.06818324"
                           z3="5.31543"
                           zFract="0.24662527"/>
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                           xFract="0.06796986"
                           y3="2.88708"
                           yFract="0.32185092"
                           z3="5.4946"
                           zFract="0.24743168"/>
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                           x3="3.69585"
                           xFract="0.32344971"
                           y3="0.60881"
                           yFract="0.06786998"
                           z3="5.46753"
                           zFract="0.2461106"/>
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                           xFract="0.31751256"
                           y3="2.88086"
                           yFract="0.32115752"
                           z3="5.69211"
                           zFract="0.24931585"/>
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                           y3="1.22959"
                           yFract="0.13707437"
                           z3="7.37592"
                           zFract="0.33933597"/>
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                           xFract="0.14384759"
                           y3="3.52323"
                           yFract="0.39276876"
                           z3="7.84344"
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                           xFract="0.39509043"
                           y3="1.25083"
                           yFract="0.1394422"
                           z3="7.74332"
                           zFract="0.34913815"/>
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                           xFract="0.39944148"
                           y3="3.48277"
                           yFract="0.38825829"
                           z3="7.9673"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56853217"
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                           yFract="0.81999144"
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                           yFract="0.56552556"
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                           y3="7.31355"
                           yFract="0.81531263"
                           z3="5.98333"
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                           z3="7.8240"
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                           y3="8.03291"
                           yFract="0.8955067"
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                           yFract="0.64405412"
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                           xFract="0.39170888"
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                           z3="8.08646"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02767"
                           xFract="0.06538585"
                           y3="0.61143"
                           yFract="0.06816206"
                           z3="5.32029"
                           zFract="0.24686298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36477"
                           xFract="0.06819443"
                           y3="2.88838"
                           yFract="0.32199584"
                           z3="5.49019"
                           zFract="0.24721272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69067"
                           xFract="0.32300563"
                           y3="0.60779"
                           yFract="0.06775627"
                           z3="5.47357"
                           zFract="0.24641203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94458"
                           xFract="0.31820528"
                           y3="2.87695"
                           yFract="0.32072163"
                           z3="5.69217"
                           zFract="0.24931102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2267"
                           xFract="0.14658091"
                           y3="1.23646"
                           yFract="0.13784024"
                           z3="7.38809"
                           zFract="0.33985522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51856"
                           xFract="0.14506637"
                           y3="3.51251"
                           yFract="0.39157369"
                           z3="7.85804"
                           zFract="0.35448424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79836"
                           xFract="0.39438624"
                           y3="1.25056"
                           yFract="0.1394121"
                           z3="7.73682"
                           zFract="0.3488536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1340"
                           xFract="0.39880902"
                           y3="3.4959"
                           yFract="0.38972201"
                           z3="7.98374"
                           zFract="0.3528918"/>
                     <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="3.61655"
                           xFract="0.06663777"
                           y3="5.09542"
                           yFract="0.56803608"
                           z3="5.6873"
                           zFract="0.24920835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91772"
                           xFract="0.06732037"
                           y3="7.34811"
                           yFract="0.81916537"
                           z3="5.81212"
                           zFract="0.24757678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24101"
                           xFract="0.32150112"
                           y3="5.07433"
                           yFract="0.56568498"
                           z3="5.81947"
                           zFract="0.24790243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50915"
                           xFract="0.31984496"
                           y3="7.31164"
                           yFract="0.81509971"
                           z3="5.98624"
                           zFract="0.24836978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85348"
                           xFract="0.14962779"
                           y3="5.7541"
                           yFract="0.64146556"
                           z3="7.83159"
                           zFract="0.3456415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08942"
                           xFract="0.14272887"
                           y3="8.02977"
                           yFract="0.89515665"
                           z3="7.9406"
                           zFract="0.34341434"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37068"
                           xFract="0.39193831"
                           y3="5.77235"
                           yFract="0.64350006"
                           z3="8.11217"
                           zFract="0.35157685"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6531"
                           xFract="0.39091008"
                           y3="8.02321"
                           yFract="0.89442534"
                           z3="8.09658"
                           zFract="0.34338216"/>
                     <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="6.25361"
                           xFract="0.57096371"
                           y3="0.60396"
                           yFract="0.0673293"
                           z3="5.7641"
                           zFract="0.25272141"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52073"
                           xFract="0.57084824"
                           y3="2.81175"
                           yFract="0.31345315"
                           z3="5.89662"
                           zFract="0.25162613"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80519"
                           xFract="0.81636488"
                           y3="0.6264"
                           yFract="0.06983091"
                           z3="5.86973"
                           zFract="0.25030173"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10817"
                           xFract="0.81787661"
                           y3="2.86731"
                           yFract="0.31964697"
                           z3="5.9842"
                           zFract="0.24819661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38195"
                           xFract="0.64455146"
                           y3="1.24293"
                           yFract="0.13856151"
                           z3="8.02692"
                           zFract="0.35508945"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66004"
                           xFract="0.64322461"
                           y3="3.49163"
                           yFract="0.389246"
                           z3="8.15544"
                           zFract="0.3537056"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98191"
                           xFract="0.89587926"
                           y3="1.24286"
                           yFract="0.13855371"
                           z3="8.03664"
                           zFract="0.34804565"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26603"
                           xFract="0.89495594"
                           y3="3.49479"
                           yFract="0.38959827"
                           z3="8.25936"
                           zFract="0.35108049"/>
                     <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="8.78627"
                           xFract="0.56775239"
                           y3="5.07046"
                           yFract="0.56525355"
                           z3="6.00115"
                           zFract="0.24913065"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11357"
                           xFract="0.56988187"
                           y3="7.34258"
                           yFract="0.81854889"
                           z3="6.17109"
                           zFract="0.24951862"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39244"
                           xFract="0.81904299"
                           y3="5.08187"
                           yFract="0.56652553"
                           z3="6.16944"
                           zFract="0.24952626"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64259"
                           xFract="0.81513251"
                           y3="7.32846"
                           yFract="0.8169748"
                           z3="6.33886"
                           zFract="0.25015497"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95616"
                           xFract="0.64194249"
                           y3="5.77091"
                           yFract="0.64333953"
                           z3="8.16095"
                           zFract="0.34641877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21916"
                           xFract="0.64107447"
                           y3="7.98508"
                           yFract="0.89017462"
                           z3="8.47746"
                           zFract="0.35399978"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5145"
                           xFract="0.89241795"
                           y3="5.71374"
                           yFract="0.63696624"
                           z3="8.37948"
                           zFract="0.34943573"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83674"
                           xFract="0.89325199"
                           y3="8.00038"
                           yFract="0.89188026"
                           z3="8.48284"
                           zFract="0.34667484"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.69257"
                           xFract="0.44714834"
                           y3="1.8570"
                           yFract="0.20701787"
                           z3="9.80908"
                           zFract="0.44296673"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9354"
                           xFract="0.19071903"
                           y3="6.89746"
                           yFract="0.76892703"
                           z3="9.90678"
                           zFract="0.43845443"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.93516"
                           xFract="0.75965886"
                           y3="1.8738"
                           yFract="0.20889073"
                           z3="10.01667"
                           zFract="0.44336992"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.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>
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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="1.02595"
                           xFract="0.06522625"
                           y3="0.61131"
                           yFract="0.06814868"
                           z3="5.32321"
                           zFract="0.24700582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3666"
                           xFract="0.06832746"
                           y3="2.88917"
                           yFract="0.32208391"
                           z3="5.48754"
                           zFract="0.24708118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68756"
                           xFract="0.32273944"
                           y3="0.60717"
                           yFract="0.06768715"
                           z3="5.4772"
                           zFract="0.2465932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94754"
                           xFract="0.3186219"
                           y3="2.8746"
                           yFract="0.32045965"
                           z3="5.69221"
                           zFract="0.24930829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23566"
                           xFract="0.14721768"
                           y3="1.24059"
                           yFract="0.13830065"
                           z3="7.39539"
                           zFract="0.34016666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52243"
                           xFract="0.14579752"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="7.8668"
                           zFract="0.35489684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79389"
                           xFract="0.39396303"
                           y3="1.2504"
                           yFract="0.13939426"
                           z3="7.73292"
                           zFract="0.34868288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13459"
                           xFract="0.39842902"
                           y3="3.50377"
                           yFract="0.39059936"
                           z3="7.99362"
                           zFract="0.35334279"/>
                     <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="3.61743"
                           xFract="0.0668711"
                           y3="5.09275"
                           yFract="0.56773843"
                           z3="5.69333"
                           zFract="0.24949459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91503"
                           xFract="0.0673069"
                           y3="7.34367"
                           yFract="0.8186704"
                           z3="5.80804"
                           zFract="0.24739959"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23824"
                           xFract="0.32118505"
                           y3="5.0752"
                           yFract="0.56578196"
                           z3="5.82093"
                           zFract="0.24797781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50972"
                           xFract="0.31996337"
                           y3="7.3105"
                           yFract="0.81497262"
                           z3="5.98799"
                           zFract="0.24845255"/>
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                           id="a29"
                           x3="4.8512"
                           xFract="0.14942517"
                           y3="5.75378"
                           yFract="0.64142988"
                           z3="7.83615"
                           zFract="0.34586362"/>
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                           id="a30"
                           x3="6.08545"
                           xFract="0.14244951"
                           y3="8.02789"
                           yFract="0.89494707"
                           z3="7.94692"
                           zFract="0.34372692"/>
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                           id="a31"
                           x3="7.36865"
                           xFract="0.39190757"
                           y3="5.76937"
                           yFract="0.64316785"
                           z3="8.11647"
                           zFract="0.35179042"/>
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                           x3="8.64822"
                           xFract="0.39043058"
                           y3="8.02335"
                           yFract="0.89444095"
                           z3="8.10265"
                           zFract="0.34368221"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"/>
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                           id="a41"
                           x3="6.25271"
                           xFract="0.57120768"
                           y3="0.5980"
                           yFract="0.06666488"
                           z3="5.75801"
                           zFract="0.25244682"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51992"
                           xFract="0.57084158"
                           y3="2.81046"
                           yFract="0.31330934"
                           z3="5.90021"
                           zFract="0.25179989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80435"
                           xFract="0.81647305"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.87193"
                           zFract="0.25041357"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10372"
                           xFract="0.81757362"
                           y3="2.86502"
                           yFract="0.31939168"
                           z3="5.98845"
                           zFract="0.24841366"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37949"
                           xFract="0.6444486"
                           y3="1.2405"
                           yFract="0.13829061"
                           z3="8.02317"
                           zFract="0.3549238"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65891"
                           xFract="0.64294657"
                           y3="3.49467"
                           yFract="0.38958489"
                           z3="8.16272"
                           zFract="0.35404703"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9829"
                           xFract="0.89595775"
                           y3="1.24317"
                           yFract="0.13858827"
                           z3="8.0439"
                           zFract="0.34838458"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26571"
                           xFract="0.89537092"
                           y3="3.48676"
                           yFract="0.38870309"
                           z3="8.26303"
                           zFract="0.35126787"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
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                     <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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02623"
                           xFract="0.06535716"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.32677"
                           zFract="0.24717599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.06821133"
                           y3="2.89194"
                           yFract="0.32239271"
                           z3="5.48594"
                           zFract="0.24699999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68361"
                           xFract="0.32246201"
                           y3="0.60529"
                           yFract="0.06747757"
                           z3="5.48169"
                           zFract="0.24681944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94954"
                           xFract="0.31902292"
                           y3="2.87086"
                           yFract="0.32004272"
                           z3="5.69418"
                           zFract="0.24940164"/>
                     <atom elementType="Cu"
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                           x3="2.24273"
                           xFract="0.14752405"
                           y3="1.24738"
                           yFract="0.13905759"
                           z3="7.40557"
                           zFract="0.34061491"/>
                     <atom elementType="Cu"
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                           x3="3.52554"
                           xFract="0.14646743"
                           y3="3.49943"
                           yFract="0.39011554"
                           z3="7.87107"
                           zFract="0.3551003"/>
                     <atom elementType="Cu"
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                           x3="4.78954"
                           xFract="0.39350367"
                           y3="1.2511"
                           yFract="0.1394723"
                           z3="7.73112"
                           zFract="0.34860939"/>
                     <atom elementType="Cu"
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                           xFract="0.39765062"
                           y3="3.51166"
                           yFract="0.39147893"
                           z3="8.0036"
                           zFract="0.35381033"/>
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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"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           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="3.61985"
                           xFract="0.06727495"
                           y3="5.08969"
                           yFract="0.5673973"
                           z3="5.69596"
                           zFract="0.24961672"/>
                     <atom elementType="Cu"
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                           x3="4.91018"
                           xFract="0.06709686"
                           y3="7.33901"
                           yFract="0.81815091"
                           z3="5.80573"
                           zFract="0.24731245"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23596"
                           xFract="0.32088524"
                           y3="5.07663"
                           yFract="0.56594138"
                           z3="5.82339"
                           zFract="0.24809798"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51051"
                           xFract="0.32004695"
                           y3="7.31037"
                           yFract="0.81495813"
                           z3="5.99024"
                           zFract="0.24855657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85172"
                           xFract="0.1495293"
                           y3="5.75281"
                           yFract="0.64132175"
                           z3="7.83754"
                           zFract="0.34592928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08225"
                           xFract="0.14223125"
                           y3="8.02625"
                           yFract="0.89476424"
                           z3="7.95513"
                           zFract="0.34412599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36853"
                           xFract="0.39200425"
                           y3="5.76742"
                           yFract="0.64295047"
                           z3="8.11952"
                           zFract="0.35193783"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64574"
                           xFract="0.39021251"
                           y3="8.02296"
                           yFract="0.89439747"
                           z3="8.11039"
                           zFract="0.34405495"/>
                     <atom elementType="Cu"
                           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"/>
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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"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.57127066"
                           y3="0.59281"
                           yFract="0.0660863"
                           z3="5.75115"
                           zFract="0.25213876"/>
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                           id="a42"
                           x3="7.51906"
                           xFract="0.5707279"
                           y3="2.81101"
                           yFract="0.31337066"
                           z3="5.90072"
                           zFract="0.2518255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8032"
                           xFract="0.81662066"
                           y3="0.61833"
                           yFract="0.06893127"
                           z3="5.87429"
                           zFract="0.25053595"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09925"
                           xFract="0.81729257"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="5.9943"
                           zFract="0.24870693"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37899"
                           xFract="0.64456742"
                           y3="1.23749"
                           yFract="0.13795506"
                           z3="8.02236"
                           zFract="0.35489208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65967"
                           xFract="0.64274182"
                           y3="3.49968"
                           yFract="0.39014341"
                           z3="8.17033"
                           zFract="0.35439528"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98374"
                           xFract="0.89614057"
                           y3="1.24134"
                           yFract="0.13838426"
                           z3="8.0499"
                           zFract="0.34866811"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26619"
                           xFract="0.89578161"
                           y3="3.4802"
                           yFract="0.38797178"
                           z3="8.26653"
                           zFract="0.35144246"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           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"/>
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                           id="a57"
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                           xFract="0.56752794"
                           y3="5.07015"
                           yFract="0.56521899"
                           z3="5.99276"
                           zFract="0.2487428"/>
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                           id="a58"
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                           xFract="0.57036855"
                           y3="7.33681"
                           yFract="0.81790565"
                           z3="6.16786"
                           zFract="0.249371"/>
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                           id="a59"
                           x3="11.38933"
                           xFract="0.81886897"
                           y3="5.07959"
                           yFract="0.56627136"
                           z3="6.16814"
                           zFract="0.24947775"/>
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                           xFract="0.81560115"
                           y3="7.31593"
                           yFract="0.81557796"
                           z3="6.33712"
                           zFract="0.25010064"/>
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                           y3="5.76542"
                           yFract="0.64272751"
                           z3="8.16392"
                           zFract="0.34656936"/>
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                           xFract="0.64098933"
                           y3="7.97643"
                           yFract="0.88921032"
                           z3="8.46717"
                           zFract="0.35354594"/>
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                           id="a63"
                           x3="12.51934"
                           xFract="0.89362437"
                           y3="5.70044"
                           yFract="0.63548355"
                           z3="8.38318"
                           zFract="0.34961843"/>
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                           x3="13.83639"
                           xFract="0.89342029"
                           y3="7.99674"
                           yFract="0.89147448"
                           z3="8.48503"
                           zFract="0.34678518"/>
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                           xFract="0.44839017"
                           y3="1.85006"
                           yFract="0.2062442"
                           z3="9.80762"
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                           xFract="0.18845687"
                           y3="6.91837"
                           yFract="0.77125807"
                           z3="9.93525"
                           zFract="0.43979473"/>
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                           xFract="0.75805624"
                           y3="1.88527"
                           yFract="0.2101694"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60944"
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                           z3="5.32678"
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                           yFract="0.32239271"
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                           y3="0.60529"
                           yFract="0.06747757"
                           z3="5.4817"
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                           y3="2.87085"
                           yFract="0.3200416"
                           z3="5.69418"
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                           y3="1.2474"
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                           z3="7.40559"
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                           y3="3.49942"
                           yFract="0.39011442"
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                           zFract="0.35510079"/>
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                           yFract="0.1394723"
                           z3="7.73112"
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                           z3="8.00363"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56594138"
                           z3="5.82339"
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                           yFract="0.81495813"
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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 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02826"
                           xFract="0.06568944"
                           y3="0.60699"
                           yFract="0.06766709"
                           z3="5.33019"
                           zFract="0.24733548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.06793495"
                           y3="2.89448"
                           yFract="0.32267587"
                           z3="5.48662"
                           zFract="0.24703185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68078"
                           xFract="0.32231062"
                           y3="0.60309"
                           yFract="0.06723231"
                           z3="5.4845"
                           zFract="0.24696377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94979"
                           xFract="0.31922367"
                           y3="2.86768"
                           yFract="0.31968821"
                           z3="5.69703"
                           zFract="0.24954061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24252"
                           xFract="0.14721387"
                           y3="1.2526"
                           yFract="0.13963952"
                           z3="7.41305"
                           zFract="0.34095947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52671"
                           xFract="0.14675767"
                           y3="3.49624"
                           yFract="0.38975992"
                           z3="7.87016"
                           zFract="0.35505935"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78816"
                           xFract="0.39332807"
                           y3="1.25186"
                           yFract="0.13955702"
                           z3="7.73238"
                           zFract="0.34867151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12625"
                           xFract="0.39697868"
                           y3="3.51537"
                           yFract="0.39189252"
                           z3="8.00974"
                           zFract="0.35410754"/>
                     <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="3.62219"
                           xFract="0.06763109"
                           y3="5.08735"
                           yFract="0.56713644"
                           z3="5.69424"
                           zFract="0.24953278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90655"
                           xFract="0.06686425"
                           y3="7.33688"
                           yFract="0.81791346"
                           z3="5.80696"
                           zFract="0.24738448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2355"
                           xFract="0.32079135"
                           y3="5.07752"
                           yFract="0.5660406"
                           z3="5.82539"
                           zFract="0.24819212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51058"
                           xFract="0.32000152"
                           y3="7.31131"
                           yFract="0.81506292"
                           z3="5.99252"
                           zFract="0.2486623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85369"
                           xFract="0.14975916"
                           y3="5.7521"
                           yFract="0.6412426"
                           z3="7.83621"
                           zFract="0.34586207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08165"
                           xFract="0.1422099"
                           y3="8.02559"
                           yFract="0.89469067"
                           z3="7.96093"
                           zFract="0.34440229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37009"
                           xFract="0.39211673"
                           y3="5.76811"
                           yFract="0.64302739"
                           z3="8.1202"
                           zFract="0.35196424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64652"
                           xFract="0.39035677"
                           y3="8.02172"
                           yFract="0.89425924"
                           z3="8.11597"
                           zFract="0.34431787"/>
                     <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="6.24792"
                           xFract="0.57113449"
                           y3="0.59098"
                           yFract="0.0658823"
                           z3="5.74736"
                           zFract="0.25197022"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51828"
                           xFract="0.57056143"
                           y3="2.81265"
                           yFract="0.31355348"
                           z3="5.89909"
                           zFract="0.25174815"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80232"
                           xFract="0.81671662"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.87567"
                           zFract="0.250609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09702"
                           xFract="0.81718474"
                           y3="2.86036"
                           yFract="0.31887218"
                           z3="5.99879"
                           zFract="0.2489283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38001"
                           xFract="0.64475653"
                           y3="1.23586"
                           yFract="0.13777335"
                           z3="8.02419"
                           zFract="0.35497814"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66084"
                           xFract="0.64263835"
                           y3="3.50358"
                           yFract="0.39057818"
                           z3="8.17515"
                           zFract="0.35461265"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98427"
                           xFract="0.89633285"
                           y3="1.2388"
                           yFract="0.1381011"
                           z3="8.05272"
                           zFract="0.34880379"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26754"
                           xFract="0.89604038"
                           y3="3.47789"
                           yFract="0.38771426"
                           z3="8.26854"
                           zFract="0.35153719"/>
                     <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="8.78457"
                           xFract="0.56745201"
                           y3="5.07291"
                           yFract="0.56552667"
                           z3="5.99318"
                           zFract="0.24875568"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11535"
                           xFract="0.57050651"
                           y3="7.33443"
                           yFract="0.81764033"
                           z3="6.16837"
                           zFract="0.24939885"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38714"
                           xFract="0.8186184"
                           y3="5.08029"
                           yFract="0.5663494"
                           z3="6.16837"
                           zFract="0.24949375"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64178"
                           xFract="0.81591938"
                           y3="7.31288"
                           yFract="0.81523794"
                           z3="6.33608"
                           zFract="0.25005225"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95504"
                           xFract="0.64223683"
                           y3="5.76366"
                           yFract="0.6425313"
                           z3="8.16618"
                           zFract="0.34668071"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21167"
                           xFract="0.6410396"
                           y3="7.97267"
                           yFract="0.88879116"
                           z3="8.46205"
                           zFract="0.35331555"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51989"
                           xFract="0.89379637"
                           y3="5.6983"
                           yFract="0.63524499"
                           z3="8.38209"
                           zFract="0.34956903"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83803"
                           xFract="0.89356661"
                           y3="7.99696"
                           yFract="0.891499"
                           z3="8.48557"
                           zFract="0.34680554"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.69878"
                           xFract="0.44815845"
                           y3="1.84962"
                           yFract="0.20619515"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.03415"
                           xFract="0.06662808"
                           y3="0.60034"
                           yFract="0.06692575"
                           z3="5.34051"
                           zFract="0.24781617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36042"
                           xFract="0.06716032"
                           y3="2.89943"
                           yFract="0.3232277"
                           z3="5.49061"
                           zFract="0.24722662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67321"
                           xFract="0.32189928"
                           y3="0.59732"
                           yFract="0.06658908"
                           z3="5.49245"
                           zFract="0.24737009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94921"
                           xFract="0.31962851"
                           y3="2.85938"
                           yFract="0.31876293"
                           z3="5.70482"
                           zFract="0.24992344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24002"
                           xFract="0.14650242"
                           y3="1.26106"
                           yFract="0.14058264"
                           z3="7.4283"
                           zFract="0.34167159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52774"
                           xFract="0.14717599"
                           y3="3.4905"
                           yFract="0.38912002"
                           z3="7.86527"
                           zFract="0.3548354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78532"
                           xFract="0.3930541"
                           y3="1.25185"
                           yFract="0.13955591"
                           z3="7.73637"
                           zFract="0.34886785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11701"
                           xFract="0.39566791"
                           y3="3.52289"
                           yFract="0.39273085"
                           z3="8.02595"
                           zFract="0.35488593"/>
                     <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="3.62791"
                           xFract="0.06855552"
                           y3="5.08066"
                           yFract="0.56639064"
                           z3="5.68696"
                           zFract="0.24918419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89988"
                           xFract="0.06640941"
                           y3="7.33346"
                           yFract="0.8175322"
                           z3="5.81301"
                           zFract="0.24769469"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23645"
                           xFract="0.32081655"
                           y3="5.07872"
                           yFract="0.56617437"
                           z3="5.82977"
                           zFract="0.24839389"/>
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                           id="a28"
                           x3="7.50918"
                           xFract="0.31967461"
                           y3="7.31476"
                           yFract="0.81544752"
                           z3="5.99975"
                           zFract="0.24900147"/>
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                           id="a29"
                           x3="4.85649"
                           xFract="0.15010589"
                           y3="5.75073"
                           yFract="0.64108987"
                           z3="7.83295"
                           zFract="0.34570257"/>
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                           id="a30"
                           x3="6.08326"
                           xFract="0.14242329"
                           y3="8.02455"
                           yFract="0.89457473"
                           z3="7.97483"
                           zFract="0.34505477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37482"
                           xFract="0.39235128"
                           y3="5.77212"
                           yFract="0.64347442"
                           z3="8.12081"
                           zFract="0.35197266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64945"
                           xFract="0.39078438"
                           y3="8.01912"
                           yFract="0.89396939"
                           z3="8.12945"
                           zFract="0.34494933"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.2417"
                           xFract="0.57067873"
                           y3="0.58836"
                           yFract="0.06559022"
                           z3="5.74039"
                           zFract="0.25166391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51597"
                           xFract="0.57008325"
                           y3="2.81724"
                           yFract="0.31406518"
                           z3="5.89572"
                           zFract="0.25158826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79966"
                           xFract="0.81683378"
                           y3="0.60833"
                           yFract="0.06781647"
                           z3="5.87886"
                           zFract="0.25077834"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09228"
                           xFract="0.81700865"
                           y3="2.85528"
                           yFract="0.31830586"
                           z3="6.01007"
                           zFract="0.24948231"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38338"
                           xFract="0.64522889"
                           y3="1.23322"
                           yFract="0.13747904"
                           z3="8.03024"
                           zFract="0.35525808"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66117"
                           xFract="0.64221712"
                           y3="3.51174"
                           yFract="0.39148785"
                           z3="8.18742"
                           zFract="0.3551766"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9856"
                           xFract="0.89677294"
                           y3="1.23319"
                           yFract="0.1374757"
                           z3="8.06119"
                           zFract="0.34920867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27164"
                           xFract="0.89661218"
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                     <scalar units="unit:dalton">4315.114999999998</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="1.03549"
                           xFract="0.06683091"
                           y3="0.59902"
                           yFract="0.06677859"
                           z3="5.34303"
                           zFract="0.24793333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.06699568"
                           y3="2.89954"
                           yFract="0.32323996"
                           z3="5.49235"
                           zFract="0.24731321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67175"
                           xFract="0.32181701"
                           y3="0.59626"
                           yFract="0.06647091"
                           z3="5.4942"
                           zFract="0.24745858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94853"
                           xFract="0.31964719"
                           y3="2.85786"
                           yFract="0.31859348"
                           z3="5.70639"
                           zFract="0.25000197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23867"
                           xFract="0.14642079"
                           y3="1.26018"
                           yFract="0.14048454"
                           z3="7.42906"
                           zFract="0.34171279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52699"
                           xFract="0.1470946"
                           y3="3.49066"
                           yFract="0.38913786"
                           z3="7.86322"
                           zFract="0.35474064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78516"
                           xFract="0.39309027"
                           y3="1.25092"
                           yFract="0.13945223"
                           z3="7.73742"
                           zFract="0.34891937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11689"
                           xFract="0.39563632"
                           y3="3.52325"
                           yFract="0.39277098"
                           z3="8.0290"
                           zFract="0.35502949"/>
                     <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="3.62876"
                           xFract="0.06871987"
                           y3="5.07918"
                           yFract="0.56622565"
                           z3="5.68435"
                           zFract="0.24906115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89998"
                           xFract="0.06639853"
                           y3="7.33383"
                           yFract="0.81757344"
                           z3="5.81542"
                           zFract="0.24780742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23763"
                           xFract="0.32094727"
                           y3="5.07842"
                           yFract="0.56614093"
                           z3="5.83018"
                           zFract="0.24841032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5082"
                           xFract="0.31951935"
                           y3="7.31585"
                           yFract="0.81556904"
                           z3="6.00166"
                           zFract="0.24909253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8559"
                           xFract="0.15004997"
                           y3="5.75071"
                           yFract="0.64108764"
                           z3="7.83246"
                           zFract="0.3456812"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08502"
                           xFract="0.1425862"
                           y3="8.02468"
                           yFract="0.89458922"
                           z3="7.97678"
                           zFract="0.34514141"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37597"
                           xFract="0.39236526"
                           y3="5.77387"
                           yFract="0.64366951"
                           z3="8.12039"
                           zFract="0.35194661"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6504"
                           xFract="0.39088565"
                           y3="8.01895"
                           yFract="0.89395044"
                           z3="8.13139"
                           zFract="0.34503834"/>
                     <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="6.24066"
                           xFract="0.57054876"
                           y3="0.58889"
                           yFract="0.0656493"
                           z3="5.74048"
                           zFract="0.25167027"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51542"
                           xFract="0.56997567"
                           y3="2.81822"
                           yFract="0.31417443"
                           z3="5.89553"
                           zFract="0.25157925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79902"
                           xFract="0.81679357"
                           y3="0.60794"
                           yFract="0.06777299"
                           z3="5.87923"
                           zFract="0.25079828"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09192"
                           xFract="0.81702494"
                           y3="2.85436"
                           yFract="0.3182033"
                           z3="6.01191"
                           zFract="0.24957164"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38432"
                           xFract="0.64530532"
                           y3="1.23348"
                           yFract="0.13750803"
                           z3="8.03192"
                           zFract="0.35533415"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65996"
                           xFract="0.64207072"
                           y3="3.51227"
                           yFract="0.39154694"
                           z3="8.18951"
                           zFract="0.35527775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98582"
                           xFract="0.89682364"
                           y3="1.23266"
                           yFract="0.13741661"
                           z3="8.06324"
                           zFract="0.34930558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27265"
                           xFract="0.89666817"
                           y3="3.47548"
                           yFract="0.3874456"
                           z3="8.27472"
                           zFract="0.35181786"/>
                     <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="8.7873"
                           xFract="0.56724111"
                           y3="5.08146"
                           yFract="0.56647983"
                           z3="5.99861"
                           zFract="0.24898955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11306"
                           xFract="0.57059835"
                           y3="7.32879"
                           yFract="0.81701158"
                           z3="6.17219"
                           zFract="0.24959499"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38056"
                           xFract="0.81790072"
                           y3="5.08176"
                           yFract="0.56651327"
                           z3="6.17055"
                           zFract="0.24961306"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64774"
                           xFract="0.81687367"
                           y3="7.30607"
                           yFract="0.81447877"
                           z3="6.33329"
                           zFract="0.24991488"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9547"
                           xFract="0.64242387"
                           y3="5.7597"
                           yFract="0.64208984"
                           z3="8.17348"
                           zFract="0.34703249"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21179"
                           xFract="0.64163205"
                           y3="7.96221"
                           yFract="0.88762508"
                           z3="8.44652"
                           zFract="0.35260044"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52255"
                           xFract="0.89424452"
                           y3="5.69486"
                           yFract="0.6348615"
                           z3="8.37594"
                           zFract="0.34927713"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84082"
                           xFract="0.89391071"
                           y3="7.99562"
                           yFract="0.89134962"
                           z3="8.49116"
                           zFract="0.3470633"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68739"
                           xFract="0.44700191"
                           y3="1.85062"
                           yFract="0.20630663"
                           z3="9.78909"
                           zFract="0.44204981"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.90852"
                           xFract="0.18622041"
                           y3="6.93168"
                           yFract="0.77274187"
                           z3="9.95332"
                           zFract="0.44066919"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.92923"
                           xFract="0.75706431"
                           y3="1.9102"
                           yFract="0.21294859"
                           z3="10.04274"
                           zFract="0.44455543"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.15738"
                           xFract="0.15729746"
                           y3="0.92281"
                           yFract="0.10287462"
                           z3="11.56623"
                           zFract="0.53757667"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.32992"
                           xFract="0.51035246"
                           y3="7.05046"
                           yFract="0.78598343"
                           z3="10.08568"
                           zFract="0.43683904"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.51009"
                           xFract="0.76629087"
                           y3="7.97735"
                           yFract="0.88931288"
                           z3="10.41525"
                           zFract="0.4416537"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.3759"
                           xFract="0.95957145"
                           y3="4.26318"
                           yFract="0.47525819"
                           z3="10.29887"
                           zFract="0.44275671"/>
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                           xFract="0.22295392"
                           y3="4.31937"
                           yFract="0.48152223"
                           z3="8.69063"
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                           xFract="0.47216285"
                           y3="4.30426"
                           yFract="0.47983777"
                           z3="8.94936"
                           zFract="0.39354069"/>
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                           id="a74"
                           x3="9.93433"
                           xFract="0.72201558"
                           y3="4.29096"
                           yFract="0.47835509"
                           z3="8.9363"
                           zFract="0.38551088"/>
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                           id="a75"
                           x3="13.85224"
                           xFract="0.98255442"
                           y3="6.41921"
                           yFract="0.71561185"
                           z3="9.03974"
                           zFract="0.37552845"/>
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                           id="a76"
                           x3="3.36722"
                           xFract="0.22401763"
                           y3="1.82732"
                           yFract="0.20370915"
                           z3="8.46537"
                           zFract="0.38637075"/>
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                           id="a77"
                           x3="1.75923"
                           xFract="0.14988069"
                           y3="0.3633"
                           yFract="0.04050059"
                           z3="10.50242"
                           zFract="0.48950177"/>
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                           id="a78"
                           x3="11.32282"
                           xFract="0.99464572"
                           y3="1.79844"
                           yFract="0.20048962"
                           z3="8.92575"
                           zFract="0.38516973"/>
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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"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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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="0.49343384"
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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="5.3450"
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                           y3="2.8992"
                           yFract="0.32320205"
                           z3="5.49403"
                           zFract="0.24739758"/>
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                           y3="0.59551"
                           yFract="0.0663873"
                           z3="5.49559"
                           zFract="0.24752843"/>
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                           y3="2.85671"
                           yFract="0.31846528"
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                           zFract="0.25006613"/>
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                           yFract="0.14030171"
                           z3="7.42922"
                           zFract="0.34172497"/>
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                           z3="7.86101"
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                           y3="1.24974"
                           yFract="0.13932069"
                           z3="7.7383"
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                           yFract="0.39278102"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.81567717"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a69" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03765"
                           xFract="0.06717687"
                           y3="0.59655"
                           yFract="0.06650324"
                           z3="5.34811"
                           zFract="0.24817074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35469"
                           xFract="0.06664919"
                           y3="2.89866"
                           yFract="0.32314186"
                           z3="5.49669"
                           zFract="0.24753111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6690"
                           xFract="0.32165781"
                           y3="0.59434"
                           yFract="0.06625687"
                           z3="5.49781"
                           zFract="0.24763993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9464"
                           xFract="0.31960567"
                           y3="2.8549"
                           yFract="0.3182635"
                           z3="5.70966"
                           zFract="0.25016724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23695"
                           xFract="0.14649053"
                           y3="1.25593"
                           yFract="0.14001075"
                           z3="7.42947"
                           zFract="0.34174418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52425"
                           xFract="0.14680087"
                           y3="3.49118"
                           yFract="0.38919583"
                           z3="7.85752"
                           zFract="0.35447893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78419"
                           xFract="0.39316477"
                           y3="1.24789"
                           yFract="0.13911445"
                           z3="7.73969"
                           zFract="0.34903426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11797"
                           xFract="0.39572794"
                           y3="3.52348"
                           yFract="0.39279663"
                           z3="8.03564"
                           zFract="0.35533906"/>
                     <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="3.6304"
                           xFract="0.06905277"
                           y3="5.07604"
                           yFract="0.56587561"
                           z3="5.67781"
                           zFract="0.24875331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90171"
                           xFract="0.06646858"
                           y3="7.33558"
                           yFract="0.81776853"
                           z3="5.82144"
                           zFract="0.24808334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24098"
                           xFract="0.3213444"
                           y3="5.0771"
                           yFract="0.56599377"
                           z3="5.83076"
                           zFract="0.24843021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5056"
                           xFract="0.31912975"
                           y3="7.31834"
                           yFract="0.81584662"
                           z3="6.00578"
                           zFract="0.24929013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85431"
                           xFract="0.14992904"
                           y3="5.75012"
                           yFract="0.64102187"
                           z3="7.8313"
                           zFract="0.34563208"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08981"
                           xFract="0.1430259"
                           y3="8.0251"
                           yFract="0.89463604"
                           z3="7.98078"
                           zFract="0.34531549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37815"
                           xFract="0.39232665"
                           y3="5.77836"
                           yFract="0.64417006"
                           z3="8.11905"
                           zFract="0.35186964"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6530"
                           xFract="0.39113309"
                           y3="8.01902"
                           yFract="0.89395824"
                           z3="8.13536"
                           zFract="0.34521791"/>
                     <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="6.23877"
                           xFract="0.57025112"
                           y3="0.59096"
                           yFract="0.06588007"
                           z3="5.74235"
                           zFract="0.25176044"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51425"
                           xFract="0.56974984"
                           y3="2.82025"
                           yFract="0.31440073"
                           z3="5.89602"
                           zFract="0.25160234"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79762"
                           xFract="0.81664213"
                           y3="0.60823"
                           yFract="0.06780532"
                           z3="5.88018"
                           zFract="0.25084663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09148"
                           xFract="0.81708791"
                           y3="2.85246"
                           yFract="0.31799149"
                           z3="6.01549"
                           zFract="0.24974488"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38663"
                           xFract="0.64546031"
                           y3="1.23471"
                           yFract="0.13764515"
                           z3="8.03597"
                           zFract="0.35551638"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65681"
                           xFract="0.64175956"
                           y3="3.51239"
                           yFract="0.39156031"
                           z3="8.19387"
                           zFract="0.35549221"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98615"
                           xFract="0.89688164"
                           y3="1.23219"
                           yFract="0.13736422"
                           z3="8.06836"
                           zFract="0.34954682"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27447"
                           xFract="0.89668528"
                           y3="3.47834"
                           yFract="0.38776443"
                           z3="8.27649"
                           zFract="0.35189128"/>
                     <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="8.78827"
                           xFract="0.5672066"
                           y3="5.08377"
                           yFract="0.56673734"
                           z3="6.00332"
                           zFract="0.24920496"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11059"
                           xFract="0.57036736"
                           y3="7.32865"
                           yFract="0.81699598"
                           z3="6.17493"
                           zFract="0.24973154"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3788"
                           xFract="0.81773614"
                           y3="5.08166"
                           yFract="0.56650212"
                           z3="6.1722"
                           zFract="0.24969611"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65039"
                           xFract="0.81712983"
                           y3="7.30607"
                           yFract="0.81447877"
                           z3="6.33266"
                           zFract="0.24987753"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9561"
                           xFract="0.64255531"
                           y3="5.75977"
                           yFract="0.64209765"
                           z3="8.17612"
                           zFract="0.34715281"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21647"
                           xFract="0.64220106"
                           y3="7.96011"
                           yFract="0.88739097"
                           z3="8.44181"
                           zFract="0.35236836"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52493"
                           xFract="0.89437407"
                           y3="5.69667"
                           yFract="0.63506328"
                           z3="8.37155"
                           zFract="0.34906025"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84006"
                           xFract="0.89393276"
                           y3="7.9939"
                           yFract="0.89115787"
                           z3="8.49644"
                           zFract="0.34731731"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.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>
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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="1.03881"
                           xFract="0.0673623"
                           y3="0.59523"
                           yFract="0.06635608"
                           z3="5.35084"
                           zFract="0.24829832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.06646318"
                           y3="2.89818"
                           yFract="0.32308835"
                           z3="5.49902"
                           zFract="0.24764812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66753"
                           xFract="0.32157291"
                           y3="0.59331"
                           yFract="0.06614204"
                           z3="5.49974"
                           zFract="0.24773689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94526"
                           xFract="0.31958321"
                           y3="2.85332"
                           yFract="0.31808736"
                           z3="5.71141"
                           zFract="0.25025568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23603"
                           xFract="0.14652821"
                           y3="1.25365"
                           yFract="0.13975657"
                           z3="7.42969"
                           zFract="0.34176102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52278"
                           xFract="0.14664322"
                           y3="3.49146"
                           yFract="0.38922704"
                           z3="7.85446"
                           zFract="0.35433842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78367"
                           xFract="0.39320502"
                           y3="1.24626"
                           yFract="0.13893274"
                           z3="7.74091"
                           zFract="0.34909601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11855"
                           xFract="0.39577734"
                           y3="3.5236"
                           yFract="0.39281"
                           z3="8.03921"
                           zFract="0.35550551"/>
                     <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="3.63128"
                           xFract="0.06923168"
                           y3="5.07435"
                           yFract="0.56568721"
                           z3="5.67431"
                           zFract="0.24858857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90264"
                           xFract="0.06650628"
                           y3="7.33652"
                           yFract="0.81787332"
                           z3="5.82467"
                           zFract="0.24823138"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24278"
                           xFract="0.32155726"
                           y3="5.0764"
                           yFract="0.56591574"
                           z3="5.83108"
                           zFract="0.24844127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50421"
                           xFract="0.31892097"
                           y3="7.31968"
                           yFract="0.815996"
                           z3="6.00799"
                           zFract="0.24939611"/>
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                           id="a29"
                           x3="4.85345"
                           xFract="0.14986368"
                           y3="5.7498"
                           yFract="0.64098619"
                           z3="7.83068"
                           zFract="0.34560587"/>
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                           id="a30"
                           x3="6.09239"
                           xFract="0.14326252"
                           y3="8.02533"
                           yFract="0.89466168"
                           z3="7.98293"
                           zFract="0.34540903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37932"
                           xFract="0.39230648"
                           y3="5.78076"
                           yFract="0.64443761"
                           z3="8.11833"
                           zFract="0.35182831"/>
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                           id="a32"
                           x3="8.65439"
                           xFract="0.39126579"
                           y3="8.01905"
                           yFract="0.89396159"
                           z3="8.1375"
                           zFract="0.34531475"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23776"
                           xFract="0.57009129"
                           y3="0.59208"
                           yFract="0.06600492"
                           z3="5.74335"
                           zFract="0.25180863"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51362"
                           xFract="0.56962841"
                           y3="2.82134"
                           yFract="0.31452224"
                           z3="5.89629"
                           zFract="0.25161507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79687"
                           xFract="0.81656131"
                           y3="0.60838"
                           yFract="0.06782204"
                           z3="5.88069"
                           zFract="0.25087259"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09125"
                           xFract="0.81712232"
                           y3="2.85144"
                           yFract="0.31787778"
                           z3="6.01741"
                           zFract="0.24983777"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38787"
                           xFract="0.64554297"
                           y3="1.23538"
                           yFract="0.13771984"
                           z3="8.03815"
                           zFract="0.35561447"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65512"
                           xFract="0.64159287"
                           y3="3.51245"
                           yFract="0.391567"
                           z3="8.19622"
                           zFract="0.35560778"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98633"
                           xFract="0.89691347"
                           y3="1.23193"
                           yFract="0.13733523"
                           z3="8.07111"
                           zFract="0.3496764"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27544"
                           xFract="0.89669408"
                           y3="3.47987"
                           yFract="0.38793499"
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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>
                  </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="1.03827"
                           xFract="0.06732009"
                           y3="0.59505"
                           yFract="0.06633602"
                           z3="5.35133"
                           zFract="0.24832328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35114"
                           xFract="0.06638489"
                           y3="2.89724"
                           yFract="0.32298355"
                           z3="5.50009"
                           zFract="0.24770404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6673"
                           xFract="0.32156456"
                           y3="0.59306"
                           yFract="0.06611417"
                           z3="5.50022"
                           zFract="0.24776061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94432"
                           xFract="0.31952233"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.71214"
                           zFract="0.25029371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23724"
                           xFract="0.14674569"
                           y3="1.25184"
                           yFract="0.13955479"
                           z3="7.43037"
                           zFract="0.34179261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52135"
                           xFract="0.14654886"
                           y3="3.49067"
                           yFract="0.38913898"
                           z3="7.8519"
                           zFract="0.35422317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78252"
                           xFract="0.39316327"
                           y3="1.24501"
                           yFract="0.13879339"
                           z3="7.74163"
                           zFract="0.34913536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11881"
                           xFract="0.39579304"
                           y3="3.52377"
                           yFract="0.39282895"
                           z3="8.04125"
                           zFract="0.35560066"/>
                     <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="3.63175"
                           xFract="0.06931209"
                           y3="5.07372"
                           yFract="0.56561697"
                           z3="5.67224"
                           zFract="0.24849066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90369"
                           xFract="0.06656502"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="5.82641"
                           zFract="0.24830911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24388"
                           xFract="0.32170247"
                           y3="5.0757"
                           yFract="0.5658377"
                           z3="5.83125"
                           zFract="0.24844728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5035"
                           xFract="0.31882735"
                           y3="7.32013"
                           yFract="0.81604617"
                           z3="6.00868"
                           zFract="0.24942994"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85373"
                           xFract="0.14995461"
                           y3="5.74865"
                           yFract="0.64085799"
                           z3="7.82982"
                           zFract="0.34556643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09376"
                           xFract="0.14338995"
                           y3="8.02542"
                           yFract="0.89467171"
                           z3="7.98454"
                           zFract="0.34548084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37946"
                           xFract="0.39224227"
                           y3="5.78216"
                           yFract="0.64459368"
                           z3="8.11776"
                           zFract="0.35179869"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65574"
                           xFract="0.39138906"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.13901"
                           zFract="0.34538183"/>
                     <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="6.23753"
                           xFract="0.57001575"
                           y3="0.59304"
                           yFract="0.06611194"
                           z3="5.74469"
                           zFract="0.25187087"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51337"
                           xFract="0.56958037"
                           y3="2.82177"
                           yFract="0.31457018"
                           z3="5.89707"
                           zFract="0.25165185"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79658"
                           xFract="0.81649274"
                           y3="0.60911"
                           yFract="0.06790342"
                           z3="5.88145"
                           zFract="0.25090804"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09114"
                           xFract="0.81713779"
                           y3="2.85097"
                           yFract="0.31782539"
                           z3="6.01825"
                           zFract="0.24987848"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38865"
                           xFract="0.64559116"
                           y3="1.23587"
                           yFract="0.13777446"
                           z3="8.0396"
                           zFract="0.35567977"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65479"
                           xFract="0.64157319"
                           y3="3.51223"
                           yFract="0.39154248"
                           z3="8.19755"
                           zFract="0.35567181"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9863"
                           xFract="0.89689614"
                           y3="1.23219"
                           yFract="0.13736422"
                           z3="8.07311"
                           zFract="0.34977035"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27545"
                           xFract="0.89662785"
                           y3="3.48108"
                           yFract="0.38806988"
                           z3="8.27769"
                           zFract="0.35194046"/>
                     <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="8.78902"
                           xFract="0.56720635"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="6.00731"
                           zFract="0.24938874"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10871"
                           xFract="0.57015953"
                           y3="7.32912"
                           yFract="0.81704837"
                           z3="6.17705"
                           zFract="0.24983614"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37768"
                           xFract="0.81763232"
                           y3="5.08158"
                           yFract="0.5664932"
                           z3="6.1734"
                           zFract="0.24975605"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65249"
                           xFract="0.81730228"
                           y3="7.30662"
                           yFract="0.81454008"
                           z3="6.3320"
                           zFract="0.24983943"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95771"
                           xFract="0.64267984"
                           y3="5.76033"
                           yFract="0.64216008"
                           z3="8.17848"
                           zFract="0.3472585"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22153"
                           xFract="0.64274904"
                           y3="7.95905"
                           yFract="0.8872728"
                           z3="8.43805"
                           zFract="0.35217825"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52795"
                           xFract="0.89452828"
                           y3="5.69915"
                           yFract="0.63533975"
                           z3="8.36723"
                           zFract="0.34884371"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8396"
                           xFract="0.89394549"
                           y3="7.99287"
                           yFract="0.89104305"
                           z3="8.50167"
                           zFract="0.34756695"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67832"
                           xFract="0.4458525"
                           y3="1.85553"
                           yFract="0.206854"
                           z3="9.78642"
                           zFract="0.44194189"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.90182"
                           xFract="0.18546392"
                           y3="6.93364"
                           yFract="0.77296037"
                           z3="9.95635"
                           zFract="0.44082811"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.93748"
                           xFract="0.75699717"
                           y3="1.92577"
                           yFract="0.21468433"
                           z3="10.05092"
                           zFract="0.44489131"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.16626"
                           xFract="0.15740173"
                           y3="0.93639"
                           yFract="0.10438851"
                           z3="11.60098"
                           zFract="0.53916681"/>
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                           id="a69"
                           x3="9.33256"
                           xFract="0.51119018"
                           y3="7.03997"
                           yFract="0.78481401"
                           z3="10.09036"
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                           xFract="0.76580041"
                           y3="7.97814"
                           yFract="0.88940095"
                           z3="10.41913"
                           zFract="0.44184866"/>
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                           xFract="0.95884628"
                           y3="4.26945"
                           yFract="0.47595717"
                           z3="10.29148"
                           zFract="0.44240906"/>
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                           xFract="0.22152709"
                           y3="4.31629"
                           yFract="0.48117888"
                           z3="8.68669"
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                           xFract="0.47163396"
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                           xFract="0.72232443"
                           y3="4.29398"
                           yFract="0.47869176"
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                           xFract="0.98345071"
                           y3="6.41663"
                           yFract="0.71532423"
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                           yFract="0.20221421"
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                           xFract="0.14918607"
                           y3="0.34693"
                           yFract="0.03867567"
                           z3="10.54552"
                           zFract="0.49160913"/>
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                           x3="11.32759"
                           xFract="0.99478529"
                           y3="1.80423"
                           yFract="0.20113509"
                           z3="8.92524"
                           zFract="0.38512225"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           y3="1.51089"
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59463"
                           yFract="0.0662892"
                           z3="5.3525"
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                           y3="2.89497"
                           yFract="0.3227305"
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                           zFract="0.24783935"/>
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                           y3="0.59246"
                           yFract="0.06604729"
                           z3="5.50137"
                           zFract="0.24781745"/>
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                           y3="2.85147"
                           yFract="0.31788113"
                           z3="5.7139"
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                           y3="1.24747"
                           yFract="0.13906763"
                           z3="7.4320"
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                           xFract="0.14632088"
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                           yFract="0.38892716"
                           z3="7.8457"
                           zFract="0.35394397"/>
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                           y3="1.2420"
                           yFract="0.13845783"
                           z3="7.74338"
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                           yFract="0.39287578"
                           z3="8.04619"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <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 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03442"
                           xFract="0.06701902"
                           y3="0.59377"
                           yFract="0.06619332"
                           z3="5.35485"
                           zFract="0.24850249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34135"
                           xFract="0.06581615"
                           y3="2.89044"
                           yFract="0.32222549"
                           z3="5.50786"
                           zFract="0.24811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66562"
                           xFract="0.32150212"
                           y3="0.59126"
                           yFract="0.06591351"
                           z3="5.50367"
                           zFract="0.24793113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93754"
                           xFract="0.31908407"
                           y3="2.84887"
                           yFract="0.31759128"
                           z3="5.71742"
                           zFract="0.25056875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24599"
                           xFract="0.14831952"
                           y3="1.23873"
                           yFract="0.1380933"
                           z3="7.43528"
                           zFract="0.34202076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5110"
                           xFract="0.14586491"
                           y3="3.48497"
                           yFract="0.38850354"
                           z3="7.83332"
                           zFract="0.35338651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77417"
                           xFract="0.39285868"
                           y3="1.23596"
                           yFract="0.1377845"
                           z3="7.74687"
                           zFract="0.34942163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12065"
                           xFract="0.39590093"
                           y3="3.52503"
                           yFract="0.39296942"
                           z3="8.05606"
                           zFract="0.35629153"/>
                     <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="3.63509"
                           xFract="0.06988762"
                           y3="5.06917"
                           yFract="0.56510974"
                           z3="5.65727"
                           zFract="0.24778279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91128"
                           xFract="0.06698884"
                           y3="7.34287"
                           yFract="0.81858122"
                           z3="5.83901"
                           zFract="0.24887197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25183"
                           xFract="0.32275305"
                           y3="5.07062"
                           yFract="0.56527139"
                           z3="5.83246"
                           zFract="0.24848988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49842"
                           xFract="0.31815693"
                           y3="7.32336"
                           yFract="0.81640625"
                           z3="6.01366"
                           zFract="0.24967401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85571"
                           xFract="0.15060913"
                           y3="5.74031"
                           yFract="0.63992825"
                           z3="7.82359"
                           zFract="0.3452809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10376"
                           xFract="0.14431884"
                           y3="8.0261"
                           yFract="0.89474752"
                           z3="7.99625"
                           zFract="0.34600297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38048"
                           xFract="0.39177611"
                           y3="5.79233"
                           yFract="0.64572743"
                           z3="8.1136"
                           zFract="0.35158262"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66555"
                           xFract="0.39228459"
                           y3="8.02013"
                           yFract="0.89408199"
                           z3="8.15001"
                           zFract="0.34587058"/>
                     <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="6.23586"
                           xFract="0.56946949"
                           y3="0.59997"
                           yFract="0.0668845"
                           z3="5.75438"
                           zFract="0.252321"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51158"
                           xFract="0.56923408"
                           y3="2.82489"
                           yFract="0.314918"
                           z3="5.90272"
                           zFract="0.2519182"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79446"
                           xFract="0.81599516"
                           y3="0.61438"
                           yFract="0.06849092"
                           z3="5.88702"
                           zFract="0.25116798"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09037"
                           xFract="0.81724994"
                           y3="2.84761"
                           yFract="0.31745082"
                           z3="6.02432"
                           zFract="0.25017251"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39425"
                           xFract="0.64593535"
                           y3="1.23942"
                           yFract="0.13817022"
                           z3="8.05016"
                           zFract="0.35615558"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65236"
                           xFract="0.64142714"
                           y3="3.51063"
                           yFract="0.39136411"
                           z3="8.20723"
                           zFract="0.35613791"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98602"
                           xFract="0.89676356"
                           y3="1.23409"
                           yFract="0.13757603"
                           z3="8.08758"
                           zFract="0.35045024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27552"
                           xFract="0.89614706"
                           y3="3.48986"
                           yFract="0.38904868"
                           z3="8.27945"
                           zFract="0.35200858"/>
                     <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="8.79066"
                           xFract="0.56733434"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01789"
                           zFract="0.24988193"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10462"
                           xFract="0.56954705"
                           y3="7.33303"
                           yFract="0.81748426"
                           z3="6.18176"
                           zFract="0.25006348"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37634"
                           xFract="0.81751556"
                           y3="5.08135"
                           yFract="0.56646756"
                           z3="6.17572"
                           zFract="0.24986969"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65734"
                           xFract="0.8175451"
                           y3="7.31069"
                           yFract="0.8149938"
                           z3="6.32969"
                           zFract="0.24970973"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96398"
                           xFract="0.64307213"
                           y3="5.76418"
                           yFract="0.64258927"
                           z3="8.18537"
                           zFract="0.34755884"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23999"
                           xFract="0.64450737"
                           y3="7.95952"
                           yFract="0.8873252"
                           z3="8.42915"
                           zFract="0.35170457"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54063"
                           xFract="0.89514759"
                           y3="5.71007"
                           yFract="0.6365571"
                           z3="8.35298"
                           zFract="0.348117"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8392"
                           xFract="0.89395236"
                           y3="7.99205"
                           yFract="0.89095164"
                           z3="8.51898"
                           zFract="0.34838564"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67181"
                           xFract="0.44469234"
                           y3="1.86509"
                           yFract="0.20791974"
                           z3="9.79539"
                           zFract="0.44236764"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.89366"
                           xFract="0.18465959"
                           y3="6.93392"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.03317"
                           xFract="0.06681489"
                           y3="0.59527"
                           yFract="0.06636054"
                           z3="5.35297"
                           zFract="0.24841495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34314"
                           xFract="0.06597086"
                           y3="2.89077"
                           yFract="0.32226228"
                           z3="5.50511"
                           zFract="0.24797462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66696"
                           xFract="0.32159389"
                           y3="0.59194"
                           yFract="0.06598932"
                           z3="5.50139"
                           zFract="0.24781862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93872"
                           xFract="0.31912206"
                           y3="2.85024"
                           yFract="0.31774401"
                           z3="5.71582"
                           zFract="0.25048762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24345"
                           xFract="0.14795737"
                           y3="1.24083"
                           yFract="0.1383274"
                           z3="7.43551"
                           zFract="0.34203543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51199"
                           xFract="0.14601003"
                           y3="3.48408"
                           yFract="0.38840432"
                           z3="7.83495"
                           zFract="0.353462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77611"
                           xFract="0.39295069"
                           y3="1.23768"
                           yFract="0.13797624"
                           z3="7.74737"
                           zFract="0.34943674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11889"
                           xFract="0.39575912"
                           y3="3.52452"
                           yFract="0.39291256"
                           z3="8.05382"
                           zFract="0.35619185"/>
                     <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="3.63451"
                           xFract="0.06974271"
                           y3="5.07077"
                           yFract="0.56528811"
                           z3="5.66032"
                           zFract="0.2479256"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90976"
                           xFract="0.06690577"
                           y3="7.34172"
                           yFract="0.81845302"
                           z3="5.83625"
                           zFract="0.24874814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25007"
                           xFract="0.32255404"
                           y3="5.07114"
                           yFract="0.56532936"
                           z3="5.83213"
                           zFract="0.24847853"/>
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                           id="a28"
                           x3="7.50025"
                           xFract="0.31839213"
                           y3="7.32231"
                           yFract="0.8162892"
                           z3="6.01172"
                           zFract="0.24957901"/>
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                           id="a29"
                           x3="4.85626"
                           xFract="0.15062842"
                           y3="5.74092"
                           yFract="0.63999625"
                           z3="7.82316"
                           zFract="0.34525802"/>
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                           id="a30"
                           x3="6.1010"
                           xFract="0.14403927"
                           y3="8.02633"
                           yFract="0.89477316"
                           z3="7.99499"
                           zFract="0.34595114"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37979"
                           xFract="0.39182381"
                           y3="5.79027"
                           yFract="0.64549778"
                           z3="8.11414"
                           zFract="0.35161352"/>
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                           x3="8.66503"
                           xFract="0.3922893"
                           y3="8.01914"
                           yFract="0.89397162"
                           z3="8.14907"
                           zFract="0.34582942"/>
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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"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.23683"
                           xFract="0.56961045"
                           y3="0.59912"
                           yFract="0.06678974"
                           z3="5.75346"
                           zFract="0.25227624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51209"
                           xFract="0.56933836"
                           y3="2.8239"
                           yFract="0.31480763"
                           z3="5.90284"
                           zFract="0.25192404"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79508"
                           xFract="0.81607675"
                           y3="0.61399"
                           yFract="0.06844744"
                           z3="5.88751"
                           zFract="0.25118995"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09017"
                           xFract="0.8171673"
                           y3="2.84875"
                           yFract="0.3175779"
                           z3="6.02272"
                           zFract="0.25009575"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39278"
                           xFract="0.64581435"
                           y3="1.23904"
                           yFract="0.13812785"
                           z3="8.04924"
                           zFract="0.35611708"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65412"
                           xFract="0.64155451"
                           y3="3.5114"
                           yFract="0.39144995"
                           z3="8.20557"
                           zFract="0.35605327"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98641"
                           xFract="0.89680182"
                           y3="1.23408"
                           yFract="0.13757491"
                           z3="8.08577"
                           zFract="0.35036379"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27491"
                           xFract="0.89617416"
                           y3="3.48831"
                           yFract="0.38887588"
                           z3="8.27827"
                           zFract="0.35195729"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0316"
                           xFract="0.06662536"
                           y3="0.59595"
                           yFract="0.06643635"
                           z3="5.35251"
                           zFract="0.24839666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34226"
                           xFract="0.06595132"
                           y3="2.88959"
                           yFract="0.32213073"
                           z3="5.50497"
                           zFract="0.24797253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66746"
                           xFract="0.32163889"
                           y3="0.5920"
                           yFract="0.065996"
                           z3="5.50067"
                           zFract="0.24778313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93806"
                           xFract="0.31905493"
                           y3="2.8503"
                           yFract="0.3177507"
                           z3="5.7159"
                           zFract="0.2504932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24364"
                           xFract="0.14805126"
                           y3="1.23947"
                           yFract="0.13817579"
                           z3="7.43667"
                           zFract="0.34209184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5105"
                           xFract="0.14596207"
                           y3="3.48235"
                           yFract="0.38821146"
                           z3="7.83217"
                           zFract="0.35333811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77561"
                           xFract="0.39294567"
                           y3="1.2369"
                           yFract="0.13788929"
                           z3="7.74875"
                           zFract="0.34950455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11816"
                           xFract="0.39569189"
                           y3="3.52446"
                           yFract="0.39290588"
                           z3="8.05545"
                           zFract="0.35627091"/>
                     <atom elementType="Cu"
                           id="a17"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
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                           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="3.63483"
                           xFract="0.06976975"
                           y3="5.07084"
                           yFract="0.56529591"
                           z3="5.65917"
                           zFract="0.24787034"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91037"
                           xFract="0.06694086"
                           y3="7.34215"
                           yFract="0.81850095"
                           z3="5.8371"
                           zFract="0.24878574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2506"
                           xFract="0.3226447"
                           y3="5.07043"
                           yFract="0.56525021"
                           z3="5.83217"
                           zFract="0.24848007"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50036"
                           xFract="0.31840221"
                           y3="7.32232"
                           yFract="0.81629031"
                           z3="6.01152"
                           zFract="0.24956925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85702"
                           xFract="0.15077574"
                           y3="5.73959"
                           yFract="0.63984799"
                           z3="7.82162"
                           zFract="0.34518544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10132"
                           xFract="0.1440541"
                           y3="8.02662"
                           yFract="0.89480549"
                           z3="7.99659"
                           zFract="0.34602517"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37957"
                           xFract="0.39175923"
                           y3="5.79105"
                           yFract="0.64558473"
                           z3="8.11363"
                           zFract="0.3515888"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66671"
                           xFract="0.39247557"
                           y3="8.01871"
                           yFract="0.89392369"
                           z3="8.15073"
                           zFract="0.34590356"/>
                     <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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56958769"
                           y3="0.6000"
                           yFract="0.06688784"
                           z3="5.75487"
                           zFract="0.25234047"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51203"
                           xFract="0.56933144"
                           y3="2.82392"
                           yFract="0.31480986"
                           z3="5.90407"
                           zFract="0.25198217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79504"
                           xFract="0.81602623"
                           y3="0.61483"
                           yFract="0.06854109"
                           z3="5.88895"
                           zFract="0.25125655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08989"
                           xFract="0.81713857"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="6.02296"
                           zFract="0.25010782"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39301"
                           xFract="0.64580993"
                           y3="1.23952"
                           yFract="0.13818136"
                           z3="8.05082"
                           zFract="0.35619011"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65473"
                           xFract="0.64160459"
                           y3="3.51156"
                           yFract="0.39146779"
                           z3="8.2065"
                           zFract="0.35609509"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98659"
                           xFract="0.89679811"
                           y3="1.23446"
                           yFract="0.13761728"
                           z3="8.0876"
                           zFract="0.35044892"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27454"
                           xFract="0.89609286"
                           y3="3.48913"
                           yFract="0.3889673"
                           z3="8.27789"
                           zFract="0.35193907"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
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                           xFract="0.56744324"
                           y3="5.08393"
                           yFract="0.56675518"
                           z3="6.01635"
                           zFract="0.24981173"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10655"
                           xFract="0.5696803"
                           y3="7.33399"
                           yFract="0.81759128"
                           z3="6.18038"
                           zFract="0.24999124"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81759863"
                           y3="5.08203"
                           yFract="0.56654337"
                           z3="6.17444"
                           zFract="0.24980459"/>
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                           id="a60"
                           x3="12.65719"
                           xFract="0.81744119"
                           y3="7.3123"
                           yFract="0.81517328"
                           z3="6.32913"
                           zFract="0.24968107"/>
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                           xFract="0.64306779"
                           y3="5.76579"
                           yFract="0.64276876"
                           z3="8.18564"
                           zFract="0.34756635"/>
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                           xFract="0.64438214"
                           y3="7.96228"
                           yFract="0.88763288"
                           z3="8.43015"
                           zFract="0.35174627"/>
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                           x3="12.54255"
                           xFract="0.89530264"
                           y3="5.71062"
                           yFract="0.63661842"
                           z3="8.35218"
                           zFract="0.34807282"/>
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                           id="a64"
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                           xFract="0.89416066"
                           y3="7.99373"
                           yFract="0.89113892"
                           z3="8.51884"
                           zFract="0.34836723"/>
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                           xFract="0.44484418"
                           y3="1.86669"
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                           z3="9.79887"
                           zFract="0.44252187"/>
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                           xFract="0.18473896"
                           y3="6.9331"
                           yFract="0.77290017"
                           z3="9.96112"
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                           xFract="0.75690422"
                           y3="1.94694"
                           yFract="0.21704436"
                           z3="10.06769"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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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"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.59774"
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                           z3="5.35116"
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                           y3="2.88785"
                           yFract="0.32193676"
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                           zFract="0.24789048"/>
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                           y3="0.59235"
                           yFract="0.06603502"
                           z3="5.49868"
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                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.71511"
                           zFract="0.25045564"/>
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                           yFract="0.1379885"
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                           yFract="0.38784024"
                           z3="7.8282"
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                           y3="1.23669"
                           yFract="0.13786588"
                           z3="7.75171"
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                           yFract="0.39282672"
                           z3="8.05706"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.02415"
                           xFract="0.06565532"
                           y3="0.60045"
                           yFract="0.06693801"
                           z3="5.34912"
                           zFract="0.2482508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34111"
                           xFract="0.06608282"
                           y3="2.88522"
                           yFract="0.32164357"
                           z3="5.50037"
                           zFract="0.24776626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67089"
                           xFract="0.32192102"
                           y3="0.59289"
                           yFract="0.06609522"
                           z3="5.49567"
                           zFract="0.247536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93725"
                           xFract="0.31887279"
                           y3="2.85217"
                           yFract="0.31795916"
                           z3="5.71391"
                           zFract="0.25039858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23925"
                           xFract="0.14786125"
                           y3="1.23525"
                           yFract="0.13770535"
                           z3="7.43979"
                           zFract="0.34225866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50522"
                           xFract="0.14591592"
                           y3="3.47399"
                           yFract="0.38727949"
                           z3="7.8222"
                           zFract="0.35289723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77776"
                           xFract="0.39318293"
                           y3="1.23637"
                           yFract="0.1378302"
                           z3="7.75619"
                           zFract="0.34985002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11322"
                           xFract="0.39531321"
                           y3="3.52268"
                           yFract="0.39270744"
                           z3="8.05949"
                           zFract="0.35647862"/>
                     <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="3.6352"
                           xFract="0.0696628"
                           y3="5.07341"
                           yFract="0.56558241"
                           z3="5.65838"
                           zFract="0.24782773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91052"
                           xFract="0.06694369"
                           y3="7.34236"
                           yFract="0.81852437"
                           z3="5.83682"
                           zFract="0.24877176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25051"
                           xFract="0.32275484"
                           y3="5.06829"
                           yFract="0.56501164"
                           z3="5.83152"
                           zFract="0.24845325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50358"
                           xFract="0.31875789"
                           y3="7.32152"
                           yFract="0.81620113"
                           z3="6.00891"
                           zFract="0.24943823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85939"
                           xFract="0.15119642"
                           y3="5.73614"
                           yFract="0.63946338"
                           z3="7.81439"
                           zFract="0.34484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09913"
                           xFract="0.14376022"
                           y3="8.0281"
                           yFract="0.89497048"
                           z3="8.0011"
                           zFract="0.34624166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3783"
                           xFract="0.39160315"
                           y3="5.79165"
                           yFract="0.64565162"
                           z3="8.1119"
                           zFract="0.3515099"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67277"
                           xFract="0.3932374"
                           y3="8.01554"
                           yFract="0.89357029"
                           z3="8.15589"
                           zFract="0.34613466"/>
                     <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="6.23957"
                           xFract="0.56966596"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.75918"
                           zFract="0.25253173"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51233"
                           xFract="0.56943874"
                           y3="2.82251"
                           yFract="0.31465267"
                           z3="5.90957"
                           zFract="0.25224298"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79542"
                           xFract="0.81591081"
                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.89591"
                           zFract="0.25157904"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0882"
                           xFract="0.8168597"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="6.02178"
                           zFract="0.25005359"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39186"
                           xFract="0.64558604"
                           y3="1.24155"
                           yFract="0.13840767"
                           z3="8.05738"
                           zFract="0.35649934"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65805"
                           xFract="0.64182112"
                           y3="3.51344"
                           yFract="0.39167737"
                           z3="8.20823"
                           zFract="0.35616394"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98735"
                           xFract="0.89677329"
                           y3="1.23623"
                           yFract="0.1378146"
                           z3="8.09325"
                           zFract="0.35071016"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27256"
                           xFract="0.89578041"
                           y3="3.49131"
                           yFract="0.38921032"
                           z3="8.27425"
                           zFract="0.35176952"/>
                     <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="8.79226"
                           xFract="0.56778054"
                           y3="5.08038"
                           yFract="0.56635943"
                           z3="6.01641"
                           zFract="0.2498163"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11014"
                           xFract="0.5698263"
                           y3="7.33761"
                           yFract="0.81799484"
                           z3="6.17887"
                           zFract="0.24990364"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38017"
                           xFract="0.81774252"
                           y3="5.08393"
                           yFract="0.56675518"
                           z3="6.17218"
                           zFract="0.24968742"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65889"
                           xFract="0.8172901"
                           y3="7.31798"
                           yFract="0.81580649"
                           z3="6.32697"
                           zFract="0.24956483"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96968"
                           xFract="0.64323662"
                           y3="5.77114"
                           yFract="0.64336517"
                           z3="8.18874"
                           zFract="0.34768967"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24762"
                           xFract="0.64471127"
                           y3="7.96913"
                           yFract="0.88839652"
                           z3="8.42952"
                           zFract="0.35168395"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55189"
                           xFract="0.8959456"
                           y3="5.7153"
                           yFract="0.63714014"
                           z3="8.34514"
                           zFract="0.34770612"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85065"
                           xFract="0.89480039"
                           y3="7.99671"
                           yFract="0.89147113"
                           z3="8.52497"
                           zFract="0.34862724"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67801"
                           xFract="0.44475412"
                           y3="1.87477"
                           yFract="0.20899887"
                           z3="9.81005"
                           zFract="0.4430248"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.89176"
                           xFract="0.1846403"
                           y3="6.93096"
                           yFract="0.7726616"
                           z3="9.96604"
                           zFract="0.44131849"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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>
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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="1.02004"
                           xFract="0.06510699"
                           y3="0.60317"
                           yFract="0.06724123"
                           z3="5.34758"
                           zFract="0.24818551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34134"
                           xFract="0.06624444"
                           y3="2.88271"
                           yFract="0.32136375"
                           z3="5.49574"
                           zFract="0.24755148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67298"
                           xFract="0.32208085"
                           y3="0.59365"
                           yFract="0.06617995"
                           z3="5.49385"
                           zFract="0.24744289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93779"
                           xFract="0.31883947"
                           y3="2.85371"
                           yFract="0.31813084"
                           z3="5.71163"
                           zFract="0.25028695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23528"
                           xFract="0.14769128"
                           y3="1.2314"
                           yFract="0.13727615"
                           z3="7.43872"
                           zFract="0.3422261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50137"
                           xFract="0.1458775"
                           y3="3.46798"
                           yFract="0.3866095"
                           z3="7.81546"
                           zFract="0.35260058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78129"
                           xFract="0.39348751"
                           y3="1.23703"
                           yFract="0.13790378"
                           z3="7.76227"
                           zFract="0.3501254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11049"
                           xFract="0.3951887"
                           y3="3.52017"
                           yFract="0.39242763"
                           z3="8.06125"
                           zFract="0.35657367"/>
                     <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="3.63471"
                           xFract="0.06949216"
                           y3="5.07563"
                           yFract="0.5658299"
                           z3="5.65871"
                           zFract="0.247841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90998"
                           xFract="0.06690149"
                           y3="7.34218"
                           yFract="0.8185043"
                           z3="5.83496"
                           zFract="0.24868592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25011"
                           xFract="0.32276726"
                           y3="5.06737"
                           yFract="0.56490908"
                           z3="5.83032"
                           zFract="0.24839937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50674"
                           xFract="0.31907168"
                           y3="7.32137"
                           yFract="0.81618441"
                           z3="6.0078"
                           zFract="0.24937703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8592"
                           xFract="0.15119527"
                           y3="5.73583"
                           yFract="0.63942882"
                           z3="7.80958"
                           zFract="0.34461775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0971"
                           xFract="0.14354344"
                           y3="8.02847"
                           yFract="0.89501173"
                           z3="8.00277"
                           zFract="0.34632564"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37762"
                           xFract="0.39154908"
                           y3="5.79144"
                           yFract="0.64562821"
                           z3="8.11044"
                           zFract="0.35144337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67596"
                           xFract="0.39365237"
                           y3="8.01362"
                           yFract="0.89335625"
                           z3="8.15779"
                           zFract="0.34621824"/>
                     <atom elementType="Cu"
                           id="a33"
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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"
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                           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"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24157"
                           xFract="0.56974379"
                           y3="0.60497"
                           yFract="0.0674419"
                           z3="5.76119"
                           zFract="0.25261726"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5125"
                           xFract="0.56953014"
                           y3="2.82116"
                           yFract="0.31450218"
                           z3="5.91351"
                           zFract="0.25243052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79565"
                           xFract="0.81585252"
                           y3="0.61902"
                           yFract="0.06900819"
                           z3="5.90101"
                           zFract="0.25181642"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08694"
                           xFract="0.81659797"
                           y3="2.85338"
                           yFract="0.31809405"
                           z3="6.02014"
                           zFract="0.24997569"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39078"
                           xFract="0.64537113"
                           y3="1.24354"
                           yFract="0.13862951"
                           z3="8.06329"
                           zFract="0.35677779"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65807"
                           xFract="0.64175364"
                           y3="3.51469"
                           yFract="0.39181672"
                           z3="8.20842"
                           zFract="0.35617076"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98641"
                           xFract="0.89657969"
                           y3="1.23808"
                           yFract="0.13802083"
                           z3="8.09705"
                           zFract="0.35088896"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27148"
                           xFract="0.89553274"
                           y3="3.49389"
                           yFract="0.38949794"
                           z3="8.2705"
                           zFract="0.35159152"/>
                     <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"
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                           xFract="0.16843459"
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           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"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.01901"
                           xFract="0.06496689"
                           y3="0.6039"
                           yFract="0.06732261"
                           z3="5.34727"
                           zFract="0.24817265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34159"
                           xFract="0.0663047"
                           y3="2.88206"
                           yFract="0.32129129"
                           z3="5.4941"
                           zFract="0.24747452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67354"
                           xFract="0.32212165"
                           y3="0.59389"
                           yFract="0.0662067"
                           z3="5.49359"
                           zFract="0.24742861"/>
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                           x3="4.93815"
                           xFract="0.31884595"
                           y3="2.85422"
                           yFract="0.3181877"
                           z3="5.71078"
                           zFract="0.25024498"/>
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                           xFract="0.14763353"
                           y3="1.23009"
                           yFract="0.13713011"
                           z3="7.43782"
                           zFract="0.34218975"/>
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                           xFract="0.14586603"
                           y3="3.46615"
                           yFract="0.38640549"
                           z3="7.81349"
                           zFract="0.35251413"/>
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                           xFract="0.39360215"
                           y3="1.23742"
                           yFract="0.13794726"
                           z3="7.76424"
                           zFract="0.35021357"/>
                     <atom elementType="Cu"
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                           xFract="0.39517642"
                           y3="3.51919"
                           yFract="0.39231838"
                           z3="8.06158"
                           zFract="0.35659286"/>
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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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06942552"
                           y3="5.07636"
                           yFract="0.56591128"
                           z3="5.65897"
                           zFract="0.24785282"/>
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                           xFract="0.06688053"
                           y3="7.34207"
                           yFract="0.81849204"
                           z3="5.83411"
                           zFract="0.24864683"/>
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                           xFract="0.32275986"
                           y3="5.06719"
                           yFract="0.56488901"
                           z3="5.82982"
                           zFract="0.24837661"/>
                     <atom elementType="Cu"
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                           x3="7.50785"
                           xFract="0.31917787"
                           y3="7.32139"
                           yFract="0.81618663"
                           z3="6.00759"
                           zFract="0.24936389"/>
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                           id="a29"
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                           xFract="0.15114243"
                           y3="5.73612"
                           yFract="0.63946115"
                           z3="7.80819"
                           zFract="0.34455282"/>
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                           id="a30"
                           x3="6.09641"
                           xFract="0.1434773"
                           y3="8.02846"
                           yFract="0.89501061"
                           z3="8.00301"
                           zFract="0.34633897"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37745"
                           xFract="0.39154264"
                           y3="5.79126"
                           yFract="0.64560814"
                           z3="8.10996"
                           zFract="0.35142153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67673"
                           xFract="0.39375624"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.15805"
                           zFract="0.34622916"/>
                     <atom elementType="Cu"
                           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"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56977067"
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                           yFract="0.06751213"
                           z3="5.76162"
                           zFract="0.25263463"/>
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                           xFract="0.56955955"
                           y3="2.8207"
                           yFract="0.3144509"
                           z3="5.91471"
                           zFract="0.25248775"/>
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                           id="a43"
                           x3="8.79571"
                           xFract="0.81583889"
                           y3="0.61937"
                           yFract="0.0690472"
                           z3="5.90258"
                           zFract="0.25188969"/>
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                           id="a44"
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                           xFract="0.81650655"
                           y3="2.85433"
                           yFract="0.31819996"
                           z3="6.0195"
                           zFract="0.24994508"/>
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                           xFract="0.64529649"
                           y3="1.24424"
                           yFract="0.13870755"
                           z3="8.06529"
                           zFract="0.35687199"/>
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                           id="a46"
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                           xFract="0.64169498"
                           y3="3.51505"
                           yFract="0.39185685"
                           z3="8.20829"
                           zFract="0.35616518"/>
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                           id="a47"
                           x3="9.98586"
                           xFract="0.89648988"
                           y3="1.23874"
                           yFract="0.13809441"
                           z3="8.09817"
                           zFract="0.35094225"/>
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                           id="a48"
                           x3="11.27121"
                           xFract="0.89545333"
                           y3="3.49485"
                           yFract="0.38960496"
                           z3="8.26917"
                           zFract="0.35152798"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           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"
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                           z3="4.1228"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
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                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
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                           z3="4.43935"
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                           y3="5.0779"
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                           y3="7.34021"
                           yFract="0.81828468"
                           z3="6.17733"
                           zFract="0.24981261"/>
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                           y3="5.08657"
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                           z3="6.16975"
                           zFract="0.24955952"/>
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                           y3="7.32384"
                           yFract="0.81645976"
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                           z3="8.19088"
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                           xFract="0.8965412"
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                           z3="8.34066"
                           zFract="0.34746936"/>
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                           zFract="0.34884467"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.79">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           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"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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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="0.06488861"
                           y3="0.6043"
                           yFract="0.06736721"
                           z3="5.3476"
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                           xFract="0.06644127"
                           y3="2.88162"
                           yFract="0.32124224"
                           z3="5.49064"
                           zFract="0.24730877"/>
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                           x3="3.67423"
                           xFract="0.32216225"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.49525"
                           zFract="0.24750411"/>
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                           x3="4.93968"
                           xFract="0.31894942"
                           y3="2.85502"
                           yFract="0.31827688"
                           z3="5.70879"
                           zFract="0.25014541"/>
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                           y3="1.22762"
                           yFract="0.13685476"
                           z3="7.43407"
                           zFract="0.34202214"/>
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                           xFract="0.14582854"
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                           yFract="0.38606548"
                           z3="7.8103"
                           zFract="0.35237499"/>
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                           xFract="0.39386466"
                           y3="1.23882"
                           yFract="0.13810333"
                           z3="7.76803"
                           zFract="0.35037977"/>
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                           xFract="0.39527471"
                           y3="3.51695"
                           yFract="0.39206866"
                           z3="8.06105"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81846863"
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                           yFract="0.56493026"
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                           y3="7.32195"
                           yFract="0.81624906"
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                           yFract="0.63965401"
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                           yFract="0.89488687"
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                           yFract="0.89326038"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01792"
                           xFract="0.06482043"
                           y3="0.60464"
                           yFract="0.06740511"
                           z3="5.34789"
                           zFract="0.24820379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34377"
                           xFract="0.06656208"
                           y3="2.88122"
                           yFract="0.32119765"
                           z3="5.48758"
                           zFract="0.24716222"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67484"
                           xFract="0.32219845"
                           y3="0.59477"
                           yFract="0.0663048"
                           z3="5.49671"
                           zFract="0.2475705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94104"
                           xFract="0.31904201"
                           y3="2.85572"
                           yFract="0.31835492"
                           z3="5.70703"
                           zFract="0.25005733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23061"
                           xFract="0.14757027"
                           y3="1.22545"
                           yFract="0.13661284"
                           z3="7.43076"
                           zFract="0.3418742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49618"
                           xFract="0.14579618"
                           y3="3.46041"
                           yFract="0.3857656"
                           z3="7.80749"
                           zFract="0.35225242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78932"
                           xFract="0.39409602"
                           y3="1.24005"
                           yFract="0.13824045"
                           z3="7.77137"
                           zFract="0.35052625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10928"
                           xFract="0.3953605"
                           y3="3.51497"
                           yFract="0.39184793"
                           z3="8.06059"
                           zFract="0.35655473"/>
                     <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="3.63234"
                           xFract="0.06909536"
                           y3="5.07865"
                           yFract="0.56616657"
                           z3="5.66011"
                           zFract="0.2479088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90862"
                           xFract="0.06679835"
                           y3="7.34167"
                           yFract="0.81844744"
                           z3="5.82915"
                           zFract="0.24841675"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24943"
                           xFract="0.32267265"
                           y3="5.06789"
                           yFract="0.56496705"
                           z3="5.82731"
                           zFract="0.24825854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5121"
                           xFract="0.31952983"
                           y3="7.32245"
                           yFract="0.8163048"
                           z3="6.00885"
                           zFract="0.24940926"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85558"
                           xFract="0.15064876"
                           y3="5.73937"
                           yFract="0.63982346"
                           z3="7.80483"
                           zFract="0.34439832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09436"
                           xFract="0.14339464"
                           y3="8.02638"
                           yFract="0.89477874"
                           z3="8.00142"
                           zFract="0.34627339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37721"
                           xFract="0.39158441"
                           y3="5.79009"
                           yFract="0.64547771"
                           z3="8.10778"
                           zFract="0.35132139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67754"
                           xFract="0.39386952"
                           y3="8.01246"
                           yFract="0.89322694"
                           z3="8.15632"
                           zFract="0.34614631"/>
                     <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="6.24415"
                           xFract="0.56982714"
                           y3="0.60796"
                           yFract="0.06777522"
                           z3="5.76133"
                           zFract="0.25261142"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51258"
                           xFract="0.56965116"
                           y3="2.81912"
                           yFract="0.31427476"
                           z3="5.91809"
                           zFract="0.25264964"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79595"
                           xFract="0.81584154"
                           y3="0.61974"
                           yFract="0.06908845"
                           z3="5.90737"
                           zFract="0.25211422"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08565"
                           xFract="0.81618618"
                           y3="2.85855"
                           yFract="0.3186704"
                           z3="6.0166"
                           zFract="0.24980387"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3897"
                           xFract="0.64507626"
                           y3="1.24697"
                           yFract="0.13901189"
                           z3="8.07458"
                           zFract="0.35730749"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65267"
                           xFract="0.6411639"
                           y3="3.51591"
                           yFract="0.39195272"
                           z3="8.20642"
                           zFract="0.35609"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98142"
                           xFract="0.89584633"
                           y3="1.2426"
                           yFract="0.13852472"
                           z3="8.10201"
                           zFract="0.35112967"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27049"
                           xFract="0.89509164"
                           y3="3.50011"
                           yFract="0.39019134"
                           z3="8.26278"
                           zFract="0.35121999"/>
                     <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="8.79671"
                           xFract="0.56833842"
                           y3="5.07808"
                           yFract="0.56610303"
                           z3="6.0129"
                           zFract="0.24964181"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12049"
                           xFract="0.57062798"
                           y3="7.34119"
                           yFract="0.81839393"
                           z3="6.17656"
                           zFract="0.24975888"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38642"
                           xFract="0.8180307"
                           y3="5.08962"
                           yFract="0.5673895"
                           z3="6.16782"
                           zFract="0.24945431"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66242"
                           xFract="0.81703992"
                           y3="7.32863"
                           yFract="0.81699375"
                           z3="6.32551"
                           zFract="0.24946802"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98024"
                           xFract="0.64373485"
                           y3="5.78055"
                           yFract="0.6444142"
                           z3="8.19168"
                           zFract="0.3477821"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25524"
                           xFract="0.64475926"
                           y3="7.98153"
                           yFract="0.88977887"
                           z3="8.43462"
                           zFract="0.35188171"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5630"
                           xFract="0.89691737"
                           y3="5.71714"
                           yFract="0.63734527"
                           z3="8.34067"
                           zFract="0.34746023"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86775"
                           xFract="0.89642226"
                           y3="7.99727"
                           yFract="0.89153356"
                           z3="8.53397"
                           zFract="0.34900131"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68759"
                           xFract="0.44462618"
                           y3="1.89375"
                           yFract="0.21111475"
                           z3="9.8275"
                           zFract="0.44378822"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.89061"
                           xFract="0.18474349"
                           y3="6.9271"
                           yFract="0.77223129"
                           z3="9.97475"
                           zFract="0.44173893"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.95864"
                           xFract="0.757104"
                           y3="1.96068"
                           yFract="0.21857609"
                           z3="10.09768"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.01867"
                           xFract="0.06495457"
                           y3="0.60353"
                           yFract="0.06728137"
                           z3="5.34867"
                           zFract="0.24824025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34506"
                           xFract="0.06664679"
                           y3="2.88194"
                           yFract="0.32127791"
                           z3="5.48536"
                           zFract="0.24705262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6756"
                           xFract="0.32225137"
                           y3="0.59514"
                           yFract="0.06634605"
                           z3="5.49993"
                           zFract="0.24771951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94277"
                           xFract="0.31919536"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.70559"
                           zFract="0.24998402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23121"
                           xFract="0.14761605"
                           y3="1.22567"
                           yFract="0.13663737"
                           z3="7.42859"
                           zFract="0.34176979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49494"
                           xFract="0.14577461"
                           y3="3.45864"
                           yFract="0.38556828"
                           z3="7.80526"
                           zFract="0.35215381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79166"
                           xFract="0.39424558"
                           y3="1.24143"
                           yFract="0.13839429"
                           z3="7.77378"
                           zFract="0.35063083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10961"
                           xFract="0.39543849"
                           y3="3.51414"
                           yFract="0.3917554"
                           z3="8.05823"
                           zFract="0.35644389"/>
                     <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="3.63106"
                           xFract="0.06896108"
                           y3="5.07884"
                           yFract="0.56618775"
                           z3="5.65998"
                           zFract="0.24790605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9087"
                           xFract="0.06679442"
                           y3="7.34188"
                           yFract="0.81847085"
                           z3="5.82645"
                           zFract="0.24828887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24967"
                           xFract="0.32261811"
                           y3="5.06929"
                           yFract="0.56512312"
                           z3="5.82643"
                           zFract="0.24821402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51353"
                           xFract="0.31961586"
                           y3="7.32339"
                           yFract="0.81640959"
                           z3="6.0103"
                           zFract="0.24947193"/>
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                           id="a29"
                           x3="4.85513"
                           xFract="0.15057361"
                           y3="5.73994"
                           yFract="0.639887"
                           z3="7.80439"
                           zFract="0.34437792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09419"
                           xFract="0.14351148"
                           y3="8.02398"
                           yFract="0.89451118"
                           z3="7.99979"
                           zFract="0.34620103"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37712"
                           xFract="0.39161847"
                           y3="5.78932"
                           yFract="0.64539187"
                           z3="8.10657"
                           zFract="0.35126588"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6774"
                           xFract="0.39382378"
                           y3="8.01304"
                           yFract="0.8932916"
                           z3="8.15505"
                           zFract="0.34608587"/>
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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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                           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"
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24441"
                           xFract="0.56979397"
                           y3="0.60901"
                           yFract="0.06789227"
                           z3="5.76065"
                           zFract="0.25257685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5127"
                           xFract="0.56967387"
                           y3="2.81892"
                           yFract="0.31425246"
                           z3="5.9185"
                           zFract="0.25266896"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79621"
                           xFract="0.81587167"
                           y3="0.61965"
                           yFract="0.06907842"
                           z3="5.90857"
                           zFract="0.2521702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08589"
                           xFract="0.81612219"
                           y3="2.86012"
                           yFract="0.31884543"
                           z3="6.01542"
                           zFract="0.24974492"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39045"
                           xFract="0.64512821"
                           y3="1.24734"
                           yFract="0.13905314"
                           z3="8.07996"
                           zFract="0.35755838"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65059"
                           xFract="0.64093674"
                           y3="3.51638"
                           yFract="0.39200512"
                           z3="8.20501"
                           zFract="0.35602874"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97908"
                           xFract="0.89546243"
                           y3="1.24544"
                           yFract="0.13884132"
                           z3="8.10356"
                           zFract="0.35120476"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26973"
                           xFract="0.8948638"
                           y3="3.50289"
                           yFract="0.39050126"
                           z3="8.25898"
                           zFract="0.35103837"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
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                           xFract="0.91843459"
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
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                           xFract="0.0651298"
                           y3="0.60215"
                           yFract="0.06712752"
                           z3="5.34945"
                           zFract="0.24827639"/>
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                           id="a10"
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                           xFract="0.06670423"
                           y3="2.88289"
                           yFract="0.32138382"
                           z3="5.48379"
                           zFract="0.24697372"/>
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                           xFract="0.32230141"
                           y3="0.59544"
                           yFract="0.06637949"
                           z3="5.50315"
                           zFract="0.24786884"/>
                     <atom elementType="Cu"
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                           xFract="0.31934033"
                           y3="2.85604"
                           yFract="0.31839059"
                           z3="5.70451"
                           zFract="0.24992854"/>
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                           xFract="0.1476775"
                           y3="1.2266"
                           yFract="0.13674105"
                           z3="7.42715"
                           zFract="0.34169696"/>
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                           xFract="0.14575921"
                           y3="3.45749"
                           yFract="0.38544008"
                           z3="7.80361"
                           zFract="0.3520803"/>
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                           xFract="0.39434439"
                           y3="1.24261"
                           yFract="0.13852584"
                           z3="7.77547"
                           zFract="0.35070363"/>
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                           xFract="0.3954992"
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                           yFract="0.39172085"
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                           zFract="0.35632335"/>
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                           xFract="0.16843382"
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                           xFract="0.49343285"
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                           z3="5.65967"
                           zFract="0.24789495"/>
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                           xFract="0.06680248"
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                           yFract="0.81850318"
                           z3="5.82411"
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                           yFract="0.81651216"
                           z3="6.01176"
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                           xFract="0.1505603"
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                           yFract="0.63990596"
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                           zFract="0.34437728"/>
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                           yFract="0.8942414"
                           z3="7.99816"
                           zFract="0.3461279"/>
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                           xFract="0.39165306"
                           y3="5.78861"
                           yFract="0.64531272"
                           z3="8.10551"
                           zFract="0.35121724"/>
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                           xFract="0.3937541"
                           y3="8.01379"
                           yFract="0.89337521"
                           z3="8.15385"
                           zFract="0.34602887"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.31897586"
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                           yFract="0.39205083"
                           z3="8.20368"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.84">
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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"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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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"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60125"
                           yFract="0.06702719"
                           z3="5.34992"
                           zFract="0.24829792"/>
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                           xFract="0.06671937"
                           y3="2.88354"
                           yFract="0.32145628"
                           z3="5.48332"
                           zFract="0.24694894"/>
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                           xFract="0.32234487"
                           y3="0.59558"
                           yFract="0.0663951"
                           z3="5.50471"
                           zFract="0.24794063"/>
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                           xFract="0.31941657"
                           y3="2.85599"
                           yFract="0.31838502"
                           z3="5.70415"
                           zFract="0.24990946"/>
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                           yFract="0.13686702"
                           z3="7.42697"
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                           y3="3.45732"
                           yFract="0.38542113"
                           z3="7.80283"
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                           y3="1.24315"
                           yFract="0.13858604"
                           z3="7.77604"
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                           y3="3.51396"
                           yFract="0.39173534"
                           z3="8.05381"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
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                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56614539"
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                           yFract="0.81852437"
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                           yFract="0.56539847"
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                           yFract="0.8165679"
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                           z3="7.99719"
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                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.02247"
                           xFract="0.065584"
                           y3="0.59881"
                           yFract="0.06675518"
                           z3="5.35119"
                           zFract="0.24835599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34817"
                           xFract="0.06675861"
                           y3="2.88534"
                           yFract="0.32165695"
                           z3="5.48202"
                           zFract="0.24688049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67826"
                           xFract="0.32246352"
                           y3="0.59595"
                           yFract="0.06643635"
                           z3="5.50899"
                           zFract="0.24813766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94713"
                           xFract="0.31962403"
                           y3="2.85584"
                           yFract="0.31836829"
                           z3="5.70316"
                           zFract="0.24985709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23453"
                           xFract="0.14765044"
                           y3="1.23083"
                           yFract="0.13721261"
                           z3="7.42648"
                           zFract="0.34165211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49342"
                           xFract="0.14572653"
                           y3="3.45686"
                           yFract="0.38536985"
                           z3="7.80071"
                           zFract="0.35194664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79589"
                           xFract="0.39447677"
                           y3="1.24463"
                           yFract="0.13875103"
                           z3="7.7776"
                           zFract="0.35079339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11115"
                           xFract="0.3955768"
                           y3="3.51433"
                           yFract="0.39177659"
                           z3="8.04867"
                           zFract="0.35598838"/>
                     <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="3.6281"
                           xFract="0.06873381"
                           y3="5.07778"
                           yFract="0.56606958"
                           z3="5.65871"
                           zFract="0.24785648"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90997"
                           xFract="0.06686276"
                           y3="7.34286"
                           yFract="0.8185801"
                           z3="5.82027"
                           zFract="0.24799218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25115"
                           xFract="0.32247463"
                           y3="5.07445"
                           yFract="0.56569835"
                           z3="5.82509"
                           zFract="0.24813795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51584"
                           xFract="0.31968423"
                           y3="7.32618"
                           yFract="0.81672062"
                           z3="6.01424"
                           zFract="0.24964638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85573"
                           xFract="0.15064105"
                           y3="5.73977"
                           yFract="0.63986805"
                           z3="7.80496"
                           zFract="0.34440335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09505"
                           xFract="0.14397778"
                           y3="8.01708"
                           yFract="0.89374197"
                           z3="7.99454"
                           zFract="0.34596254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3774"
                           xFract="0.39178992"
                           y3="5.78672"
                           yFract="0.64510203"
                           z3="8.10376"
                           zFract="0.35113693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67641"
                           xFract="0.39355982"
                           y3="8.01607"
                           yFract="0.89362938"
                           z3="8.15195"
                           zFract="0.3459375"/>
                     <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="6.24408"
                           xFract="0.56964323"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.75874"
                           zFract="0.25248418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51364"
                           xFract="0.56972864"
                           y3="2.81957"
                           yFract="0.31432492"
                           z3="5.91708"
                           zFract="0.25259821"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79721"
                           xFract="0.81598722"
                           y3="0.61931"
                           yFract="0.06904052"
                           z3="5.90941"
                           zFract="0.25220749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08775"
                           xFract="0.81616871"
                           y3="2.86252"
                           yFract="0.31911298"
                           z3="6.01301"
                           zFract="0.24962191"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3939"
                           xFract="0.64553057"
                           y3="1.2461"
                           yFract="0.1389149"
                           z3="8.09414"
                           zFract="0.35821907"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64765"
                           xFract="0.64055648"
                           y3="3.51811"
                           yFract="0.39219798"
                           z3="8.20059"
                           zFract="0.35582593"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97479"
                           xFract="0.89461571"
                           y3="1.25322"
                           yFract="0.13970864"
                           z3="8.10591"
                           zFract="0.35131494"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26712"
                           xFract="0.89425444"
                           y3="3.50932"
                           yFract="0.39121807"
                           z3="8.24856"
                           zFract="0.35054386"/>
                     <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="8.80021"
                           xFract="0.56818863"
                           y3="5.08687"
                           yFract="0.56708293"
                           z3="6.01039"
                           zFract="0.24949868"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1280"
                           xFract="0.5713295"
                           y3="7.34163"
                           yFract="0.81844298"
                           z3="6.17968"
                           zFract="0.24988358"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39108"
                           xFract="0.81821016"
                           y3="5.0945"
                           yFract="0.56793352"
                           z3="6.16715"
                           zFract="0.24940112"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66532"
                           xFract="0.81720974"
                           y3="7.33062"
                           yFract="0.81721559"
                           z3="6.33269"
                           zFract="0.24979486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9842"
                           xFract="0.64386054"
                           y3="5.78518"
                           yFract="0.64493035"
                           z3="8.19064"
                           zFract="0.3477139"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25272"
                           xFract="0.64444348"
                           y3="7.98283"
                           yFract="0.88992379"
                           z3="8.44156"
                           zFract="0.35221403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56162"
                           xFract="0.89676731"
                           y3="5.71744"
                           yFract="0.63737871"
                           z3="8.35102"
                           zFract="0.34795171"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87133"
                           xFract="0.89693047"
                           y3="7.99435"
                           yFract="0.89120804"
                           z3="8.53449"
                           zFract="0.34902037"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68947"
                           xFract="0.44373227"
                           y3="1.91312"
                           yFract="0.21327412"
                           z3="9.83771"
                           zFract="0.44423184"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.8935"
                           xFract="0.18497398"
                           y3="6.92798"
                           yFract="0.77232939"
                           z3="9.97274"
                           zFract="0.44163435"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96525"
                           xFract="0.75767909"
                           y3="1.96183"
                           yFract="0.21870429"
                           z3="10.09778"
                           zFract="0.44696038"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.20204"
                           xFract="0.15810604"
                           y3="0.98599"
                           yFract="0.10991791"
                           z3="11.69083"
                           zFract="0.54321712"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.02396"
                           xFract="0.06579966"
                           y3="0.59752"
                           yFract="0.06661137"
                           z3="5.35199"
                           zFract="0.24839156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34886"
                           xFract="0.06676589"
                           y3="2.88641"
                           yFract="0.32177623"
                           z3="5.48172"
                           zFract="0.24686257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67963"
                           xFract="0.32257873"
                           y3="0.59626"
                           yFract="0.06647091"
                           z3="5.51071"
                           zFract="0.24821428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94832"
                           xFract="0.31974128"
                           y3="2.8558"
                           yFract="0.31836383"
                           z3="5.70281"
                           zFract="0.24983722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23429"
                           xFract="0.14748563"
                           y3="1.23338"
                           yFract="0.13749688"
                           z3="7.42686"
                           zFract="0.34166646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49344"
                           xFract="0.1456857"
                           y3="3.45763"
                           yFract="0.38545568"
                           z3="7.79911"
                           zFract="0.35186986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79714"
                           xFract="0.39454985"
                           y3="1.24549"
                           yFract="0.1388469"
                           z3="7.77833"
                           zFract="0.35082276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11178"
                           xFract="0.39561493"
                           y3="3.51474"
                           yFract="0.39182229"
                           z3="8.04417"
                           zFract="0.3557737"/>
                     <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="3.62778"
                           xFract="0.0687262"
                           y3="5.07736"
                           yFract="0.56602276"
                           z3="5.65842"
                           zFract="0.24784443"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91053"
                           xFract="0.06690856"
                           y3="7.34301"
                           yFract="0.81859683"
                           z3="5.81909"
                           zFract="0.24793468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25186"
                           xFract="0.32243331"
                           y3="5.07643"
                           yFract="0.56591908"
                           z3="5.82485"
                           zFract="0.24812128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51637"
                           xFract="0.31968992"
                           y3="7.3270"
                           yFract="0.81681204"
                           z3="6.0146"
                           zFract="0.24966045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85567"
                           xFract="0.1506197"
                           y3="5.74005"
                           yFract="0.63989927"
                           z3="7.80513"
                           zFract="0.34441107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09546"
                           xFract="0.14408294"
                           y3="8.0159"
                           yFract="0.89361043"
                           z3="7.99272"
                           zFract="0.34587751"/>
                     <atom elementType="Cu"
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                           x3="7.37794"
                           xFract="0.39191653"
                           y3="5.78538"
                           yFract="0.64495264"
                           z3="8.10324"
                           zFract="0.35111309"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67604"
                           xFract="0.39343854"
                           y3="8.01761"
                           yFract="0.89380106"
                           z3="8.15144"
                           zFract="0.34591195"/>
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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"
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                           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"/>
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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="6.24414"
                           xFract="0.56962904"
                           y3="0.61151"
                           yFract="0.06817097"
                           z3="5.75872"
                           zFract="0.25248246"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51453"
                           xFract="0.56978301"
                           y3="2.82014"
                           yFract="0.31438847"
                           z3="5.91586"
                           zFract="0.25253716"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7977"
                           xFract="0.81602625"
                           y3="0.61946"
                           yFract="0.06905724"
                           z3="5.90911"
                           zFract="0.25219168"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08863"
                           xFract="0.81625489"
                           y3="2.8625"
                           yFract="0.31911075"
                           z3="6.01228"
                           zFract="0.24958499"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39509"
                           xFract="0.64571168"
                           y3="1.24491"
                           yFract="0.13878224"
                           z3="8.09877"
                           zFract="0.35843593"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64821"
                           xFract="0.6405523"
                           y3="3.51916"
                           yFract="0.39231503"
                           z3="8.19877"
                           zFract="0.35573675"/>
                     <atom elementType="Cu"
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                           x3="9.97527"
                           xFract="0.89456493"
                           y3="1.25497"
                           yFract="0.13990373"
                           z3="8.10534"
                           zFract="0.35128376"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26627"
                           xFract="0.89408731"
                           y3="3.51085"
                           yFract="0.39138864"
                           z3="8.24499"
                           zFract="0.35037544"/>
                     <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"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
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                           zFract="0.05000413"/>
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                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.06604145"
                           y3="0.59663"
                           yFract="0.06651216"
                           z3="5.35284"
                           zFract="0.24842738"/>
                     <atom elementType="Cu"
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                           xFract="0.06673714"
                           y3="2.88745"
                           yFract="0.32189217"
                           z3="5.48242"
                           zFract="0.24689297"/>
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                           xFract="0.32278173"
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                           yFract="0.0665233"
                           z3="5.51062"
                           zFract="0.24820242"/>
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                           y3="2.85587"
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                           z3="5.70296"
                           zFract="0.24984123"/>
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                           y3="1.23723"
                           yFract="0.13792608"
                           z3="7.4286"
                           zFract="0.34174965"/>
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                           z3="7.77863"
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                           y3="5.78304"
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                           zFract="0.35111458"/>
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                           y3="8.02021"
                           yFract="0.89409091"
                           z3="8.15159"
                           zFract="0.34591618"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.89">
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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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                           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="1.02992"
                           xFract="0.06652461"
                           y3="0.59484"
                           yFract="0.06631261"
                           z3="5.35453"
                           zFract="0.2484986"/>
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                           xFract="0.06667922"
                           y3="2.88952"
                           yFract="0.32212293"
                           z3="5.4838"
                           zFract="0.24695288"/>
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                           x3="3.68675"
                           xFract="0.32318868"
                           y3="0.59767"
                           yFract="0.06662809"
                           z3="5.51046"
                           zFract="0.2481796"/>
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                           x3="4.9514"
                           xFract="0.32002791"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.70327"
                           zFract="0.24984969"/>
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                           y3="1.24493"
                           yFract="0.13878447"
                           z3="7.43207"
                           zFract="0.34191558"/>
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                           xFract="0.14541098"
                           y3="3.46625"
                           yFract="0.38641664"
                           z3="7.79253"
                           zFract="0.35153913"/>
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                           x3="4.80162"
                           xFract="0.39485574"
                           y3="1.24778"
                           yFract="0.13910219"
                           z3="7.77922"
                           zFract="0.35084797"/>
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                           xFract="0.39575787"
                           y3="3.51704"
                           yFract="0.3920787"
                           z3="8.02249"
                           zFract="0.35473958"/>
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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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                           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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                           z3="3.80624"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56588898"
                           z3="5.65841"
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                           xFract="0.32231482"
                           y3="5.08443"
                           yFract="0.56681092"
                           z3="5.82462"
                           zFract="0.24808735"/>
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                           y3="7.32933"
                           yFract="0.81707178"
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                           yFract="0.64029056"
                           z3="7.80512"
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                           y3="8.01735"
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                           z3="7.98605"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <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="1.02672"
                           xFract="0.06613532"
                           y3="0.59628"
                           yFract="0.06647314"
                           z3="5.35317"
                           zFract="0.24844131"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34927"
                           xFract="0.06672556"
                           y3="2.88785"
                           yFract="0.32193676"
                           z3="5.48269"
                           zFract="0.24690471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68293"
                           xFract="0.32286163"
                           y3="0.59691"
                           yFract="0.06654337"
                           z3="5.51059"
                           zFract="0.24819802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94974"
                           xFract="0.31987355"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.70302"
                           zFract="0.24984287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23064"
                           xFract="0.14683572"
                           y3="1.23873"
                           yFract="0.1380933"
                           z3="7.42927"
                           zFract="0.34178168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49442"
                           xFract="0.14555886"
                           y3="3.46162"
                           yFract="0.38590049"
                           z3="7.79607"
                           zFract="0.35171703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79922"
                           xFract="0.39469205"
                           y3="1.24655"
                           yFract="0.13896507"
                           z3="7.77874"
                           zFract="0.35083432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11308"
                           xFract="0.39568173"
                           y3="3.5158"
                           yFract="0.39194046"
                           z3="8.03413"
                           zFract="0.3552948"/>
                     <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="3.6287"
                           xFract="0.06884568"
                           y3="5.07681"
                           yFract="0.56596145"
                           z3="5.65842"
                           zFract="0.2478427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91162"
                           xFract="0.06702726"
                           y3="7.34277"
                           yFract="0.81857007"
                           z3="5.81895"
                           zFract="0.24792534"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25342"
                           xFract="0.32237809"
                           y3="5.08014"
                           yFract="0.56633267"
                           z3="5.82474"
                           zFract="0.24810539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51694"
                           xFract="0.31968505"
                           y3="7.32808"
                           yFract="0.81693243"
                           z3="6.01303"
                           zFract="0.24958298"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85461"
                           xFract="0.15042672"
                           y3="5.74168"
                           yFract="0.64008098"
                           z3="7.80513"
                           zFract="0.34441141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09627"
                           xFract="0.14412403"
                           y3="8.01657"
                           yFract="0.89368512"
                           z3="7.98963"
                           zFract="0.34572837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37979"
                           xFract="0.39227583"
                           y3="5.78213"
                           yFract="0.64459033"
                           z3="8.10328"
                           zFract="0.35111507"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67532"
                           xFract="0.39316903"
                           y3="8.02121"
                           yFract="0.89420238"
                           z3="8.15165"
                           zFract="0.34591791"/>
                     <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="6.24481"
                           xFract="0.56969714"
                           y3="0.61145"
                           yFract="0.06816429"
                           z3="5.76007"
                           zFract="0.25254428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51722"
                           xFract="0.56995641"
                           y3="2.8217"
                           yFract="0.31456238"
                           z3="5.91251"
                           zFract="0.25236885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79882"
                           xFract="0.81608565"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.90766"
                           zFract="0.25211861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0905"
                           xFract="0.8165245"
                           y3="2.8609"
                           yFract="0.31893238"
                           z3="6.0111"
                           zFract="0.24952663"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39698"
                           xFract="0.64608373"
                           y3="1.2415"
                           yFract="0.13840209"
                           z3="8.10634"
                           zFract="0.35879309"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65214"
                           xFract="0.64078226"
                           y3="3.52186"
                           yFract="0.39261603"
                           z3="8.19499"
                           zFract="0.35554267"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98011"
                           xFract="0.89498003"
                           y3="1.25592"
                           yFract="0.14000963"
                           z3="8.10148"
                           zFract="0.35108621"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26503"
                           xFract="0.89389026"
                           y3="3.51224"
                           yFract="0.39154359"
                           z3="8.23885"
                           zFract="0.3500872"/>
                     <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="8.80165"
                           xFract="0.5679491"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="6.00947"
                           zFract="0.24943976"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13029"
                           xFract="0.57143313"
                           y3="7.34375"
                           yFract="0.81867932"
                           z3="6.18182"
                           zFract="0.24997434"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39285"
                           xFract="0.81822077"
                           y3="5.09739"
                           yFract="0.5682557"
                           z3="6.16776"
                           zFract="0.24941995"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66669"
                           xFract="0.81749933"
                           y3="7.32779"
                           yFract="0.81690011"
                           z3="6.33953"
                           zFract="0.25011814"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98112"
                           xFract="0.64341843"
                           y3="5.78778"
                           yFract="0.64522019"
                           z3="8.18739"
                           zFract="0.34756521"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24695"
                           xFract="0.64398624"
                           y3="7.98102"
                           yFract="0.88972201"
                           z3="8.44234"
                           zFract="0.35227048"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56057"
                           xFract="0.89645091"
                           y3="5.72131"
                           yFract="0.63781014"
                           z3="8.36062"
                           zFract="0.34840091"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87079"
                           xFract="0.89681441"
                           y3="7.9955"
                           yFract="0.89133624"
                           z3="8.52637"
                           zFract="0.34863716"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68436"
                           xFract="0.44239869"
                           y3="1.92824"
                           yFract="0.21495969"
                           z3="9.84096"
                           zFract="0.44437457"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.89586"
                           xFract="0.18507716"
                           y3="6.93023"
                           yFract="0.77258022"
                           z3="9.96903"
                           zFract="0.44144886"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96998"
                           xFract="0.75802526"
                           y3="1.96383"
                           yFract="0.21892725"
                           z3="10.09616"
                           zFract="0.44686701"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.20987"
                           xFract="0.15836926"
                           y3="0.99488"
                           yFract="0.11090896"
                           z3="11.69097"
                           zFract="0.54318628"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.3044"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <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="1.02895"
                           xFract="0.06634199"
                           y3="0.59644"
                           yFract="0.06649097"
                           z3="5.35298"
                           zFract="0.24842565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34919"
                           xFract="0.06668617"
                           y3="2.88842"
                           yFract="0.3220003"
                           z3="5.48396"
                           zFract="0.24696387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68539"
                           xFract="0.32303834"
                           y3="0.59801"
                           yFract="0.066666"
                           z3="5.50858"
                           zFract="0.24809431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95054"
                           xFract="0.31992645"
                           y3="2.85633"
                           yFract="0.31842292"
                           z3="5.70343"
                           zFract="0.24985916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22907"
                           xFract="0.14650736"
                           y3="1.24191"
                           yFract="0.1384478"
                           z3="7.43089"
                           zFract="0.34185728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49543"
                           xFract="0.1453805"
                           y3="3.46659"
                           yFract="0.38645454"
                           z3="7.79354"
                           zFract="0.35158653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80007"
                           xFract="0.39470757"
                           y3="1.24775"
                           yFract="0.13909884"
                           z3="7.77884"
                           zFract="0.35083458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11487"
                           xFract="0.39582089"
                           y3="3.51641"
                           yFract="0.39200846"
                           z3="8.02463"
                           zFract="0.35484069"/>
                     <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="3.63053"
                           xFract="0.06902035"
                           y3="5.07685"
                           yFract="0.56596591"
                           z3="5.65902"
                           zFract="0.24786564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91238"
                           xFract="0.06712571"
                           y3="7.34232"
                           yFract="0.81851991"
                           z3="5.81982"
                           zFract="0.24796491"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25457"
                           xFract="0.32234876"
                           y3="5.08267"
                           yFract="0.56661472"
                           z3="5.82476"
                           zFract="0.24809879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51747"
                           xFract="0.3196963"
                           y3="7.3288"
                           yFract="0.8170127"
                           z3="6.01033"
                           zFract="0.24945294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85316"
                           xFract="0.15012441"
                           y3="5.7446"
                           yFract="0.6404065"
                           z3="7.80487"
                           zFract="0.34439846"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09716"
                           xFract="0.14406402"
                           y3="8.0192"
                           yFract="0.89397831"
                           z3="7.98764"
                           zFract="0.34562758"/>
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                           id="a31"
                           x3="7.38136"
                           xFract="0.39255698"
                           y3="5.7798"
                           yFract="0.64433059"
                           z3="8.10403"
                           zFract="0.35114979"/>
                     <atom elementType="Cu"
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                           x3="8.67368"
                           xFract="0.39277116"
                           y3="8.02552"
                           yFract="0.89468286"
                           z3="8.15158"
                           zFract="0.34591215"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.24655"
                           xFract="0.56988644"
                           y3="0.61107"
                           yFract="0.06812192"
                           z3="5.76247"
                           zFract="0.25265305"/>
                     <atom elementType="Cu"
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                           x3="7.52015"
                           xFract="0.57015968"
                           y3="2.82314"
                           yFract="0.31472291"
                           z3="5.90926"
                           zFract="0.25220475"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79985"
                           xFract="0.81611524"
                           y3="0.6216"
                           yFract="0.0692958"
                           z3="5.90553"
                           zFract="0.25201311"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09201"
                           xFract="0.81677819"
                           y3="2.85896"
                           yFract="0.31871611"
                           z3="6.00963"
                           zFract="0.2494562"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39855"
                           xFract="0.64640098"
                           y3="1.23852"
                           yFract="0.13806988"
                           z3="8.11224"
                           zFract="0.35907172"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65578"
                           xFract="0.64104138"
                           y3="3.52353"
                           yFract="0.3928022"
                           z3="8.19137"
                           zFract="0.3553587"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98547"
                           xFract="0.89557256"
                           y3="1.25458"
                           yFract="0.13986025"
                           z3="8.09631"
                           zFract="0.35082922"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26515"
                           xFract="0.89381301"
                           y3="3.51384"
                           yFract="0.39172196"
                           z3="8.23448"
                           zFract="0.34987813"/>
                     <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"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
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                     <atom elementType="Cu"
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                           yFract="0.41843362"
                           z3="1.59037"
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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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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.06636795"
                           y3="0.59646"
                           yFract="0.0664932"
                           z3="5.35296"
                           zFract="0.24842386"/>
                     <atom elementType="Cu"
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                           xFract="0.06668132"
                           y3="2.88849"
                           yFract="0.32200811"
                           z3="5.48412"
                           zFract="0.24697133"/>
                     <atom elementType="Cu"
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                           xFract="0.32306109"
                           y3="0.59814"
                           yFract="0.06668049"
                           z3="5.50833"
                           zFract="0.24808141"/>
                     <atom elementType="Cu"
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                           y3="2.85638"
                           yFract="0.31842849"
                           z3="5.70348"
                           zFract="0.24986115"/>
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                           yFract="0.13849239"
                           z3="7.43109"
                           zFract="0.34186659"/>
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                           xFract="0.14535712"
                           y3="3.46722"
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                           z3="7.79322"
                           zFract="0.35157004"/>
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                           xFract="0.39470836"
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                           zFract="0.3508345"/>
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                           yFract="0.39201738"
                           z3="8.02343"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           z3="5.6591"
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                           xFract="0.15008646"
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                           yFract="0.64044775"
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                           y3="8.01953"
                           yFract="0.8940151"
                           z3="7.9874"
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                           xFract="0.39259145"
                           y3="5.77951"
                           yFract="0.64429826"
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                           xFract="0.39272184"
                           y3="8.02606"
                           yFract="0.89474306"
                           z3="8.15157"
                           zFract="0.34591135"/>
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                           xFract="0.66843382"
                           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"
                           zFract="0.05000381"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.94">
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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"
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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"
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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"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06639265"
                           y3="0.59699"
                           yFract="0.06655229"
                           z3="5.35217"
                           zFract="0.24838411"/>
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                           xFract="0.06668093"
                           y3="2.88841"
                           yFract="0.32199919"
                           z3="5.48442"
                           zFract="0.24698575"/>
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                           x3="3.68592"
                           xFract="0.32304792"
                           y3="0.59876"
                           yFract="0.06674961"
                           z3="5.50735"
                           zFract="0.24803354"/>
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                           xFract="0.31993091"
                           y3="2.85665"
                           yFract="0.31845859"
                           z3="5.7035"
                           zFract="0.24986126"/>
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                           xFract="0.14659161"
                           y3="1.24236"
                           yFract="0.13849797"
                           z3="7.43105"
                           zFract="0.34186082"/>
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                           xFract="0.14528079"
                           y3="3.46896"
                           yFract="0.38671875"
                           z3="7.79271"
                           zFract="0.35154248"/>
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                           xFract="0.39463884"
                           y3="1.24857"
                           yFract="0.13919026"
                           z3="7.77884"
                           zFract="0.3508339"/>
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                           xFract="0.39592234"
                           y3="3.51655"
                           yFract="0.39202407"
                           z3="8.0207"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.96452"
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                           yFract="0.56667938"
                           z3="5.82478"
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                           y3="7.32902"
                           yFract="0.81703723"
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                           yFract="0.64059936"
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                           z3="7.98728"
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                           y3="5.77952"
                           yFract="0.64429937"
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                           y3="8.02773"
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                           z3="1.74864"
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                           z3="1.74864"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03147"
                           xFract="0.0664662"
                           y3="0.59859"
                           yFract="0.06673066"
                           z3="5.3498"
                           zFract="0.24826485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34899"
                           xFract="0.06668239"
                           y3="2.88814"
                           yFract="0.32196909"
                           z3="5.4853"
                           zFract="0.2470281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68658"
                           xFract="0.32300954"
                           y3="0.6006"
                           yFract="0.06695473"
                           z3="5.50443"
                           zFract="0.24789088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95116"
                           xFract="0.31992419"
                           y3="2.85745"
                           yFract="0.31854778"
                           z3="5.70357"
                           zFract="0.2498621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23419"
                           xFract="0.14696786"
                           y3="1.24253"
                           yFract="0.13851692"
                           z3="7.43092"
                           zFract="0.34184289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4964"
                           xFract="0.14505223"
                           y3="3.47419"
                           yFract="0.38730179"
                           z3="7.79116"
                           zFract="0.35145882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79881"
                           xFract="0.39442862"
                           y3="1.25058"
                           yFract="0.13941433"
                           z3="7.77882"
                           zFract="0.35083255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11871"
                           xFract="0.39617431"
                           y3="3.51673"
                           yFract="0.39204414"
                           z3="8.01249"
                           zFract="0.35425668"/>
                     <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="3.63383"
                           xFract="0.06928937"
                           y3="5.07775"
                           yFract="0.56606624"
                           z3="5.66057"
                           zFract="0.24792769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91307"
                           xFract="0.06719907"
                           y3="7.3422"
                           yFract="0.81850653"
                           z3="5.82123"
                           zFract="0.2480296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25549"
                           xFract="0.32236106"
                           y3="5.08405"
                           yFract="0.56676856"
                           z3="5.82482"
                           zFract="0.24809666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51847"
                           xFract="0.31975964"
                           y3="7.3294"
                           yFract="0.81707959"
                           z3="6.00615"
                           zFract="0.24925197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85155"
                           xFract="0.14964559"
                           y3="5.75042"
                           yFract="0.64105531"
                           z3="7.80473"
                           zFract="0.34438678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09892"
                           xFract="0.14394538"
                           y3="8.0244"
                           yFract="0.89455801"
                           z3="7.98694"
                           zFract="0.34558081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38201"
                           xFract="0.39263259"
                           y3="5.77957"
                           yFract="0.64430495"
                           z3="8.10584"
                           zFract="0.35123364"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66929"
                           xFract="0.39194698"
                           y3="8.03272"
                           yFract="0.89548552"
                           z3="8.14963"
                           zFract="0.34582085"/>
                     <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="6.25108"
                           xFract="0.57034987"
                           y3="0.61061"
                           yFract="0.06807064"
                           z3="5.76731"
                           zFract="0.25286895"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52428"
                           xFract="0.57048005"
                           y3="2.82456"
                           yFract="0.31488121"
                           z3="5.90525"
                           zFract="0.25200139"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80105"
                           xFract="0.81611574"
                           y3="0.62368"
                           yFract="0.06952768"
                           z3="5.90138"
                           zFract="0.2518105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09357"
                           xFract="0.81704672"
                           y3="2.85684"
                           yFract="0.31847977"
                           z3="6.00646"
                           zFract="0.24930577"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40064"
                           xFract="0.64673851"
                           y3="1.23608"
                           yFract="0.13779787"
                           z3="8.11851"
                           zFract="0.3593654"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65811"
                           xFract="0.64129771"
                           y3="3.52297"
                           yFract="0.39273977"
                           z3="8.18637"
                           zFract="0.35511716"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99137"
                           xFract="0.89639277"
                           y3="1.25008"
                           yFract="0.13935859"
                           z3="8.08798"
                           zFract="0.35042695"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26822"
                           xFract="0.89389209"
                           y3="3.51776"
                           yFract="0.39215896"
                           z3="8.23156"
                           zFract="0.34972505"/>
                     <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="8.80333"
                           xFract="0.56797156"
                           y3="5.09621"
                           yFract="0.56812415"
                           z3="6.00688"
                           zFract="0.24930858"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12823"
                           xFract="0.57093358"
                           y3="7.34916"
                           yFract="0.81928243"
                           z3="6.18019"
                           zFract="0.24989439"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39304"
                           xFract="0.81812142"
                           y3="5.09951"
                           yFract="0.56849204"
                           z3="6.16929"
                           zFract="0.249488"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66679"
                           xFract="0.81781053"
                           y3="7.32236"
                           yFract="0.81629477"
                           z3="6.34238"
                           zFract="0.2502613"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9734"
                           xFract="0.64253335"
                           y3="5.79028"
                           yFract="0.64549889"
                           z3="8.18072"
                           zFract="0.34726883"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24042"
                           xFract="0.64344886"
                           y3="7.97933"
                           yFract="0.88953361"
                           z3="8.44052"
                           zFract="0.35220633"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55682"
                           xFract="0.89573357"
                           y3="5.7277"
                           yFract="0.63852249"
                           z3="8.36957"
                           zFract="0.34882305"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86738"
                           xFract="0.89625211"
                           y3="7.99969"
                           yFract="0.89180334"
                           z3="8.51403"
                           zFract="0.34805817"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67244"
                           xFract="0.44017581"
                           y3="1.94752"
                           yFract="0.21710902"
                           z3="9.83801"
                           zFract="0.44423768"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.89868"
                           xFract="0.18514818"
                           y3="6.93386"
                           yFract="0.77298489"
                           z3="9.96343"
                           zFract="0.44117062"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.97644"
                           xFract="0.7583304"
                           y3="1.96958"
                           yFract="0.21956826"
                           z3="10.08904"
                           zFract="0.44650306"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.21438"
                           xFract="0.15862196"
                           y3="0.99818"
                           yFract="0.11127684"
                           z3="11.67678"
                           zFract="0.5424987"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.30751"
                           xFract="0.50913801"
                           y3="7.03332"
                           yFract="0.78407267"
                           z3="10.09979"
                           zFract="0.43759761"/>
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                     <bond atomRefs2="a46 a74" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.03313"
                           xFract="0.06647673"
                           y3="0.60129"
                           yFract="0.06703165"
                           z3="5.34479"
                           zFract="0.24801933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34939"
                           xFract="0.06673383"
                           y3="2.88791"
                           yFract="0.32194345"
                           z3="5.48534"
                           zFract="0.24702921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6858"
                           xFract="0.32274201"
                           y3="0.60406"
                           yFract="0.06734045"
                           z3="5.50035"
                           zFract="0.24769498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9517"
                           xFract="0.31991586"
                           y3="2.85854"
                           yFract="0.31866929"
                           z3="5.70261"
                           zFract="0.24981346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24223"
                           xFract="0.14774948"
                           y3="1.24245"
                           yFract="0.138508"
                           z3="7.43033"
                           zFract="0.34179201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49724"
                           xFract="0.14472972"
                           y3="3.48146"
                           yFract="0.38811225"
                           z3="7.79102"
                           zFract="0.35143765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79598"
                           xFract="0.39393738"
                           y3="1.2545"
                           yFract="0.13985133"
                           z3="7.77829"
                           zFract="0.35080918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12258"
                           xFract="0.39650509"
                           y3="3.51751"
                           yFract="0.39213109"
                           z3="8.00351"
                           zFract="0.35382081"/>
                     <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="3.63619"
                           xFract="0.06943586"
                           y3="5.07922"
                           yFract="0.56623011"
                           z3="5.6622"
                           zFract="0.24799528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91366"
                           xFract="0.06717003"
                           y3="7.34375"
                           yFract="0.81867932"
                           z3="5.8216"
                           zFract="0.24804276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25557"
                           xFract="0.32241544"
                           y3="5.08321"
                           yFract="0.56667492"
                           z3="5.82501"
                           zFract="0.24810679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51924"
                           xFract="0.3198313"
                           y3="7.32945"
                           yFract="0.81708516"
                           z3="6.00374"
                           zFract="0.24913604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85166"
                           xFract="0.14936413"
                           y3="5.75568"
                           yFract="0.6416417"
                           z3="7.80571"
                           zFract="0.34442389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1011"
                           xFract="0.14388345"
                           y3="8.02931"
                           yFract="0.89510537"
                           z3="7.98754"
                           zFract="0.34559461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38058"
                           xFract="0.39226779"
                           y3="5.78365"
                           yFract="0.64475978"
                           z3="8.10758"
                           zFract="0.35131299"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66511"
                           xFract="0.39125638"
                           y3="8.03788"
                           yFract="0.89606075"
                           z3="8.14631"
                           zFract="0.34566776"/>
                     <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="6.25627"
                           xFract="0.57083379"
                           y3="0.61093"
                           yFract="0.06810632"
                           z3="5.77234"
                           zFract="0.2530906"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52712"
                           xFract="0.57074957"
                           y3="2.82465"
                           yFract="0.31489124"
                           z3="5.90243"
                           zFract="0.25186009"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80205"
                           xFract="0.81615409"
                           y3="0.62473"
                           yFract="0.06964474"
                           z3="5.89675"
                           zFract="0.25158756"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09466"
                           xFract="0.81715486"
                           y3="2.85679"
                           yFract="0.3184742"
                           z3="6.0030"
                           zFract="0.24913957"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40218"
                           xFract="0.64686349"
                           y3="1.23651"
                           yFract="0.13784581"
                           z3="8.12226"
                           zFract="0.35953704"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65773"
                           xFract="0.64143812"
                           y3="3.51978"
                           yFract="0.39238415"
                           z3="8.18251"
                           zFract="0.35494159"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99474"
                           xFract="0.89692122"
                           y3="1.24643"
                           yFract="0.13895169"
                           z3="8.08102"
                           zFract="0.35009517"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27351"
                           xFract="0.89418798"
                           y3="3.52164"
                           yFract="0.3925915"
                           z3="8.2326"
                           zFract="0.34975234"/>
                     <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"
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                           zFract="0.15000418"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
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                           yFract="0.24343384"
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                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06647428"
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                           yFract="0.06696476"
                           z3="5.34589"
                           zFract="0.24807326"/>
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                           xFract="0.06672235"
                           y3="2.88796"
                           yFract="0.32194902"
                           z3="5.48533"
                           zFract="0.24702892"/>
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                           xFract="0.3228012"
                           y3="0.60329"
                           yFract="0.06725461"
                           z3="5.50125"
                           zFract="0.24773821"/>
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                           xFract="0.31991758"
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                           z3="5.70282"
                           zFract="0.24982411"/>
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                           xFract="0.14757728"
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                           z3="7.43046"
                           zFract="0.34180321"/>
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                           y3="3.47985"
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                           z3="7.79105"
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                           z3="7.7784"
                           zFract="0.350814"/>
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                           yFract="0.39211214"
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                           zFract="0.05000415"/>
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                           z3="7.80549"
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                           y3="8.03674"
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                           xFract="0.66843382"
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                           z3="1.59037"
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                           xFract="0.66843391"
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                           z3="1.74864"
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                           z3="1.74864"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.99">
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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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                           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"
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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="1.03343"
                           xFract="0.06647463"
                           y3="0.60185"
                           yFract="0.06709408"
                           z3="5.34396"
                           zFract="0.24797839"/>
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                           x3="2.3498"
                           xFract="0.06675125"
                           y3="2.88831"
                           yFract="0.32198804"
                           z3="5.48492"
                           zFract="0.24700756"/>
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                           id="a11"
                           x3="3.68547"
                           xFract="0.32266346"
                           y3="0.6049"
                           yFract="0.06743409"
                           z3="5.49956"
                           zFract="0.24765728"/>
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                           x3="4.9519"
                           xFract="0.31993408"
                           y3="2.85856"
                           yFract="0.31867152"
                           z3="5.70196"
                           zFract="0.2497822"/>
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                           x3="2.24246"
                           xFract="0.14770563"
                           y3="1.24364"
                           yFract="0.13864066"
                           z3="7.43073"
                           zFract="0.34180821"/>
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                           xFract="0.14469663"
                           y3="3.48317"
                           yFract="0.38830288"
                           z3="7.79192"
                           zFract="0.35147538"/>
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                           x3="4.79546"
                           xFract="0.39382936"
                           y3="1.25554"
                           yFract="0.13996727"
                           z3="7.77773"
                           zFract="0.35078254"/>
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                           xFract="0.39650112"
                           y3="3.51833"
                           yFract="0.3922225"
                           z3="8.00266"
                           zFract="0.35377812"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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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="0.81878857"
                           z3="5.82128"
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                           xFract="0.32242944"
                           y3="5.08254"
                           yFract="0.56660022"
                           z3="5.82513"
                           zFract="0.24811426"/>
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                           y3="7.32914"
                           yFract="0.8170506"
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                           yFract="0.6417097"
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                           y3="8.03029"
                           yFract="0.89521462"
                           z3="7.98757"
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                           y3="5.78572"
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                           z3="8.10781"
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                           y3="8.03752"
                           yFract="0.89602062"
                           z3="8.14559"
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                           y3="1.51089"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <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="1.0339"
                           xFract="0.06647452"
                           y3="0.60267"
                           yFract="0.06718549"
                           z3="5.34257"
                           zFract="0.24791013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35015"
                           xFract="0.0667712"
                           y3="2.88856"
                           yFract="0.32201591"
                           z3="5.48463"
                           zFract="0.24699246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68512"
                           xFract="0.32256577"
                           y3="0.60605"
                           yFract="0.06756229"
                           z3="5.49836"
                           zFract="0.24759979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95213"
                           xFract="0.31994576"
                           y3="2.85875"
                           yFract="0.3186927"
                           z3="5.70134"
                           zFract="0.24975199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24389"
                           xFract="0.14779666"
                           y3="1.24449"
                           yFract="0.13873542"
                           z3="7.43091"
                           zFract="0.34181116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49848"
                           xFract="0.14462302"
                           y3="3.48554"
                           yFract="0.38856708"
                           z3="7.79255"
                           zFract="0.3514994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79463"
                           xFract="0.39367361"
                           y3="1.2569"
                           yFract="0.14011888"
                           z3="7.77725"
                           zFract="0.35076003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12393"
                           xFract="0.39655062"
                           y3="3.51904"
                           yFract="0.39230166"
                           z3="8.00063"
                           zFract="0.35367857"/>
                     <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="3.63634"
                           xFract="0.06939483"
                           y3="5.08022"
                           yFract="0.56634159"
                           z3="5.66293"
                           zFract="0.2480276"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91408"
                           xFract="0.06710346"
                           y3="7.34568"
                           yFract="0.81889448"
                           z3="5.8211"
                           zFract="0.24801475"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25517"
                           xFract="0.32244785"
                           y3="5.08193"
                           yFract="0.56653222"
                           z3="5.82524"
                           zFract="0.24812093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51919"
                           xFract="0.31985534"
                           y3="7.32893"
                           yFract="0.81702719"
                           z3="6.00403"
                           zFract="0.24915072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85246"
                           xFract="0.1493365"
                           y3="5.75757"
                           yFract="0.64185239"
                           z3="7.80715"
                           zFract="0.34448632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10219"
                           xFract="0.14385221"
                           y3="8.03177"
                           yFract="0.89537961"
                           z3="7.98769"
                           zFract="0.34559443"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37906"
                           xFract="0.39188763"
                           y3="5.78785"
                           yFract="0.645228"
                           z3="8.10826"
                           zFract="0.35134242"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66463"
                           xFract="0.39119887"
                           y3="8.03808"
                           yFract="0.89608305"
                           z3="8.14456"
                           zFract="0.34558629"/>
                     <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="6.25833"
                           xFract="0.57098572"
                           y3="0.61178"
                           yFract="0.06820107"
                           z3="5.77456"
                           zFract="0.25318791"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52742"
                           xFract="0.570828"
                           y3="2.82376"
                           yFract="0.31479202"
                           z3="5.90159"
                           zFract="0.2518211"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80263"
                           xFract="0.81623681"
                           y3="0.62425"
                           yFract="0.06959123"
                           z3="5.89459"
                           zFract="0.25148484"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09534"
                           xFract="0.81714007"
                           y3="2.85824"
                           yFract="0.31863584"
                           z3="6.00166"
                           zFract="0.24907201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40233"
                           xFract="0.64677026"
                           y3="1.23845"
                           yFract="0.13806208"
                           z3="8.12259"
                           zFract="0.35954893"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6578"
                           xFract="0.6415354"
                           y3="3.51815"
                           yFract="0.39220244"
                           z3="8.18132"
                           zFract="0.354888"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99608"
                           xFract="0.89703909"
                           y3="1.24664"
                           yFract="0.1389751"
                           z3="8.07826"
                           zFract="0.34996082"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27674"
                           xFract="0.89445245"
                           y3="3.5225"
                           yFract="0.39268738"
                           z3="8.23514"
                           zFract="0.34986135"/>
                     <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="8.80412"
                           xFract="0.56838556"
                           y3="5.09013"
                           yFract="0.56744636"
                           z3="6.00362"
                           zFract="0.24916275"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12346"
                           xFract="0.57024481"
                           y3="7.35326"
                           yFract="0.81973949"
                           z3="6.17515"
                           zFract="0.24966367"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39239"
                           xFract="0.81807913"
                           y3="5.09914"
                           yFract="0.56845079"
                           z3="6.16945"
                           zFract="0.24949804"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66441"
                           xFract="0.81761434"
                           y3="7.32175"
                           yFract="0.81622677"
                           z3="6.33393"
                           zFract="0.24987077"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96784"
                           xFract="0.64190982"
                           y3="5.79183"
                           yFract="0.64567169"
                           z3="8.17693"
                           zFract="0.34710358"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23813"
                           xFract="0.64310922"
                           y3="7.98146"
                           yFract="0.88977107"
                           z3="8.43952"
                           zFract="0.35216223"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55102"
                           xFract="0.89499689"
                           y3="5.73087"
                           yFract="0.63887588"
                           z3="8.36966"
                           zFract="0.34883874"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86289"
                           xFract="0.89573701"
                           y3="8.00115"
                           yFract="0.8919661"
                           z3="8.51237"
                           zFract="0.34799042"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.66433"
                           xFract="0.43880933"
                           y3="1.95801"
                           yFract="0.21827844"
                           z3="9.83226"
                           zFract="0.44397245"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.90071"
                           xFract="0.18527111"
                           y3="6.93518"
                           yFract="0.77313205"
                           z3="9.96065"
                           zFract="0.44103148"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.97907"
                           xFract="0.75829809"
                           y3="1.97474"
                           yFract="0.2201435"
                           z3="10.0756"
                           zFract="0.44585317"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.2136"
                           xFract="0.15874259"
                           y3="0.99465"
                           yFract="0.11088332"
                           z3="11.65818"
                           zFract="0.54162987"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.3187"
                           xFract="0.50968492"
                           y3="7.04295"
                           yFract="0.78514622"
                           z3="10.10006"
                           zFract="0.43756197"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.50114"
                           xFract="0.75951166"
                           y3="8.08385"
                           yFract="0.90118548"
                           z3="10.41918"
                           zFract="0.44168696"/>
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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 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <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 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"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <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="1.03554"
                           xFract="0.06651588"
                           y3="0.60478"
                           yFract="0.06742072"
                           z3="5.34036"
                           zFract="0.24779767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35183"
                           xFract="0.06681143"
                           y3="2.89076"
                           yFract="0.32226117"
                           z3="5.48341"
                           zFract="0.24692641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68444"
                           xFract="0.32233567"
                           y3="0.60901"
                           yFract="0.06789227"
                           z3="5.49584"
                           zFract="0.247478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95281"
                           xFract="0.32000927"
                           y3="2.85879"
                           yFract="0.31869716"
                           z3="5.69881"
                           zFract="0.24963067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24307"
                           xFract="0.14739254"
                           y3="1.25034"
                           yFract="0.13938757"
                           z3="7.43273"
                           zFract="0.34188956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50173"
                           xFract="0.14452125"
                           y3="3.49303"
                           yFract="0.38940207"
                           z3="7.79635"
                           zFract="0.35165668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79302"
                           xFract="0.39328864"
                           y3="1.26103"
                           yFract="0.14057929"
                           z3="7.77447"
                           zFract="0.3506267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12539"
                           xFract="0.39648795"
                           y3="3.52271"
                           yFract="0.39271079"
                           z3="7.99685"
                           zFract="0.35349"/>
                     <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="3.63571"
                           xFract="0.06921843"
                           y3="5.0823"
                           yFract="0.56657347"
                           z3="5.66407"
                           zFract="0.24807969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91486"
                           xFract="0.06697172"
                           y3="7.34941"
                           yFract="0.8193103"
                           z3="5.82032"
                           zFract="0.24796949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25416"
                           xFract="0.3224635"
                           y3="5.07989"
                           yFract="0.5663048"
                           z3="5.82567"
                           zFract="0.24814752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51843"
                           xFract="0.31985518"
                           y3="7.32761"
                           yFract="0.81688004"
                           z3="6.00526"
                           zFract="0.24921311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85338"
                           xFract="0.1492333"
                           y3="5.76103"
                           yFract="0.64223811"
                           z3="7.8099"
                           zFract="0.34460754"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10348"
                           xFract="0.14373146"
                           y3="8.03619"
                           yFract="0.89587235"
                           z3="7.98726"
                           zFract="0.34556305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37685"
                           xFract="0.39125474"
                           y3="5.7954"
                           yFract="0.64606967"
                           z3="8.10908"
                           zFract="0.35137485"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66606"
                           xFract="0.39140319"
                           y3="8.03689"
                           yFract="0.89595039"
                           z3="8.14217"
                           zFract="0.34547147"/>
                     <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="6.26023"
                           xFract="0.57106221"
                           y3="0.61371"
                           yFract="0.06841623"
                           z3="5.77753"
                           zFract="0.25331924"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52719"
                           xFract="0.57092627"
                           y3="2.82159"
                           yFract="0.31455011"
                           z3="5.9005"
                           zFract="0.25177399"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80396"
                           xFract="0.81646034"
                           y3="0.62254"
                           yFract="0.0694006"
                           z3="5.89171"
                           zFract="0.25134807"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09687"
                           xFract="0.81712026"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="6.00049"
                           zFract="0.24900739"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40186"
                           xFract="0.64650048"
                           y3="1.24249"
                           yFract="0.13851246"
                           z3="8.12175"
                           zFract="0.35950393"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66007"
                           xFract="0.64179537"
                           y3="3.51742"
                           yFract="0.39212106"
                           z3="8.17954"
                           zFract="0.35479875"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99875"
                           xFract="0.89717335"
                           y3="1.24887"
                           yFract="0.1392237"
                           z3="8.07325"
                           zFract="0.34971317"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2812"
                           xFract="0.89486081"
                           y3="3.52291"
                           yFract="0.39273308"
                           z3="8.24016"
                           zFract="0.35008448"/>
                     <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"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           zFract="0.1500041"/>
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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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                           yFract="0.06740288"
                           z3="5.34189"
                           zFract="0.2478691"/>
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                           xFract="0.06679501"
                           y3="2.89163"
                           yFract="0.32235815"
                           z3="5.48377"
                           zFract="0.24694098"/>
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                           yFract="0.0678187"
                           z3="5.49738"
                           zFract="0.24755139"/>
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                           xFract="0.3199836"
                           y3="2.85873"
                           yFract="0.31869047"
                           z3="5.69877"
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                           xFract="0.14726492"
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                           yFract="0.13950017"
                           z3="7.43259"
                           zFract="0.34188341"/>
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                           y3="3.49302"
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                           z3="7.79723"
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                           z3="7.77376"
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                           z3="7.99805"
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                           z3="8.10871"
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                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
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                           z3="1.74864"
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                           z3="1.74864"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.104">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.0364"
                           xFract="0.06662067"
                           y3="0.60439"
                           yFract="0.06737724"
                           z3="5.34419"
                           zFract="0.24797643"/>
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                           xFract="0.06676908"
                           y3="2.89295"
                           yFract="0.32250531"
                           z3="5.48431"
                           zFract="0.24696282"/>
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                           x3="3.68471"
                           xFract="0.32245395"
                           y3="0.60735"
                           yFract="0.06770722"
                           z3="5.49969"
                           zFract="0.24766151"/>
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                           x3="4.95206"
                           xFract="0.31994621"
                           y3="2.85862"
                           yFract="0.31867821"
                           z3="5.69871"
                           zFract="0.2496284"/>
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                           x3="2.2412"
                           xFract="0.14707128"
                           y3="1.25287"
                           yFract="0.13966962"
                           z3="7.43238"
                           zFract="0.34187423"/>
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                           xFract="0.14475629"
                           y3="3.49301"
                           yFract="0.38939984"
                           z3="7.79856"
                           zFract="0.35175393"/>
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                           xFract="0.39328245"
                           y3="1.26142"
                           yFract="0.14062277"
                           z3="7.77268"
                           zFract="0.35054119"/>
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                           xFract="0.39632224"
                           y3="3.52458"
                           yFract="0.39291925"
                           z3="7.99985"
                           zFract="0.35363017"/>
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                           x3="5.1870"
                           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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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
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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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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.08313"
                           yFract="0.566666"
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                           yFract="0.81925456"
                           z3="5.82096"
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                           y3="5.08083"
                           yFract="0.56640959"
                           z3="5.82565"
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                           y3="7.32701"
                           yFract="0.81681315"
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                           zFract="0.24925494"/>
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                           y3="5.7637"
                           yFract="0.64253576"
                           z3="7.80962"
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                           y3="8.03629"
                           yFract="0.8958835"
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                           y3="5.79478"
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                           z3="8.10814"
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                           yFract="0.89586232"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           xFract="0.91843449"
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                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03744"
                           xFract="0.06674675"
                           y3="0.60393"
                           yFract="0.06732596"
                           z3="5.34878"
                           zFract="0.24819061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35365"
                           xFract="0.06672025"
                           y3="2.89557"
                           yFract="0.32279738"
                           z3="5.48539"
                           zFract="0.24700649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68504"
                           xFract="0.32259746"
                           y3="0.60534"
                           yFract="0.06748314"
                           z3="5.50432"
                           zFract="0.24788222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95116"
                           xFract="0.31987032"
                           y3="2.85842"
                           yFract="0.31865591"
                           z3="5.69859"
                           zFract="0.24962568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23896"
                           xFract="0.1466865"
                           y3="1.2559"
                           yFract="0.1400074"
                           z3="7.43197"
                           zFract="0.3418563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50704"
                           xFract="0.14503731"
                           y3="3.49298"
                           yFract="0.38939649"
                           z3="7.80121"
                           zFract="0.35187059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79338"
                           xFract="0.39327623"
                           y3="1.26188"
                           yFract="0.14067405"
                           z3="7.77053"
                           zFract="0.35043847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12399"
                           xFract="0.39612439"
                           y3="3.52682"
                           yFract="0.39316897"
                           z3="8.00346"
                           zFract="0.35379884"/>
                     <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="3.63236"
                           xFract="0.06879298"
                           y3="5.08413"
                           yFract="0.56677748"
                           z3="5.66306"
                           zFract="0.24803868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91444"
                           xFract="0.06699221"
                           y3="7.34831"
                           yFract="0.81918767"
                           z3="5.82173"
                           zFract="0.24803902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25173"
                           xFract="0.32211366"
                           y3="5.08196"
                           yFract="0.56653557"
                           z3="5.82562"
                           zFract="0.24814872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51571"
                           xFract="0.319665"
                           y3="7.3263"
                           yFract="0.816734"
                           z3="6.0070"
                           zFract="0.24930519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85016"
                           xFract="0.14859607"
                           y3="5.7669"
                           yFract="0.6428925"
                           z3="7.80928"
                           zFract="0.3445778"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09978"
                           xFract="0.14336214"
                           y3="8.0364"
                           yFract="0.89589576"
                           z3="7.98688"
                           zFract="0.34555546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38026"
                           xFract="0.39165989"
                           y3="5.79404"
                           yFract="0.64591806"
                           z3="8.10701"
                           zFract="0.35126969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6746"
                           xFract="0.39232588"
                           y3="8.03514"
                           yFract="0.8957553"
                           z3="8.14411"
                           zFract="0.34554122"/>
                     <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="6.25038"
                           xFract="0.5700834"
                           y3="0.61419"
                           yFract="0.06846974"
                           z3="5.77075"
                           zFract="0.25302719"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52444"
                           xFract="0.57081093"
                           y3="2.81888"
                           yFract="0.314248"
                           z3="5.90277"
                           zFract="0.25189349"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8054"
                           xFract="0.81670004"
                           y3="0.62073"
                           yFract="0.06919882"
                           z3="5.89706"
                           zFract="0.25159919"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0985"
                           xFract="0.81723174"
                           y3="2.86209"
                           yFract="0.31906504"
                           z3="6.00672"
                           zFract="0.24929504"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39824"
                           xFract="0.64599063"
                           y3="1.24537"
                           yFract="0.13883352"
                           z3="8.11329"
                           zFract="0.35911068"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66816"
                           xFract="0.64189824"
                           y3="3.52965"
                           yFract="0.39348446"
                           z3="8.17889"
                           zFract="0.35472433"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9960"
                           xFract="0.89648882"
                           y3="1.25641"
                           yFract="0.14006426"
                           z3="8.07042"
                           zFract="0.34957508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27567"
                           xFract="0.89440122"
                           y3="3.52156"
                           yFract="0.39258258"
                           z3="8.24178"
                           zFract="0.35017908"/>
                     <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="8.79844"
                           xFract="0.56786871"
                           y3="5.08955"
                           yFract="0.5673817"
                           z3="6.00736"
                           zFract="0.24935645"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12326"
                           xFract="0.5704104"
                           y3="7.34993"
                           yFract="0.81936827"
                           z3="6.1752"
                           zFract="0.24967217"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39119"
                           xFract="0.81790538"
                           y3="5.10018"
                           yFract="0.56856673"
                           z3="6.16876"
                           zFract="0.24946723"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66244"
                           xFract="0.81706462"
                           y3="7.32822"
                           yFract="0.81694804"
                           z3="6.33156"
                           zFract="0.2497539"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96727"
                           xFract="0.64189082"
                           y3="5.79118"
                           yFract="0.64559923"
                           z3="8.17663"
                           zFract="0.34709217"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23365"
                           xFract="0.64237352"
                           y3="7.98691"
                           yFract="0.89037863"
                           z3="8.4328"
                           zFract="0.35184921"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55493"
                           xFract="0.89507331"
                           y3="5.7363"
                           yFract="0.63948122"
                           z3="8.36186"
                           zFract="0.34845062"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8643"
                           xFract="0.89553679"
                           y3="8.00721"
                           yFract="0.89264167"
                           z3="8.50727"
                           zFract="0.34773577"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.66941"
                           xFract="0.43929206"
                           y3="1.95816"
                           yFract="0.21829516"
                           z3="9.83558"
                           zFract="0.44411407"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.90521"
                           xFract="0.18590045"
                           y3="6.93168"
                           yFract="0.77274187"
                           z3="9.96514"
                           zFract="0.44123605"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.97018"
                           xFract="0.75747595"
                           y3="1.97407"
                           yFract="0.22006881"
                           z3="10.07059"
                           zFract="0.44564372"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.20224"
                           xFract="0.15851798"
                           y3="0.97892"
                           yFract="0.10912974"
                           z3="11.63511"
                           zFract="0.54060118"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.33361"
                           xFract="0.51072026"
                           y3="7.05026"
                           yFract="0.78596113"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.03682"
                           xFract="0.06667737"
                           y3="0.6041"
                           yFract="0.06734491"
                           z3="5.34632"
                           zFract="0.24807613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35319"
                           xFract="0.06674409"
                           y3="2.89434"
                           yFract="0.32266026"
                           z3="5.48499"
                           zFract="0.24699101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68462"
                           xFract="0.32252132"
                           y3="0.60598"
                           yFract="0.06755449"
                           z3="5.50206"
                           zFract="0.24777581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95145"
                           xFract="0.31987836"
                           y3="2.85878"
                           yFract="0.31869604"
                           z3="5.69877"
                           zFract="0.24963273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24095"
                           xFract="0.14698937"
                           y3="1.25391"
                           yFract="0.13978556"
                           z3="7.43189"
                           zFract="0.34185011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50535"
                           xFract="0.14488228"
                           y3="3.49283"
                           yFract="0.38937977"
                           z3="7.8002"
                           zFract="0.35182809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79338"
                           xFract="0.39327401"
                           y3="1.26192"
                           yFract="0.14067851"
                           z3="7.7721"
                           zFract="0.35051243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12436"
                           xFract="0.39621957"
                           y3="3.52575"
                           yFract="0.39304968"
                           z3="8.00248"
                           zFract="0.35375335"/>
                     <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="3.63325"
                           xFract="0.06890289"
                           y3="5.0837"
                           yFract="0.56672954"
                           z3="5.66316"
                           zFract="0.24804155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91455"
                           xFract="0.06699007"
                           y3="7.34854"
                           yFract="0.81921331"
                           z3="5.82105"
                           zFract="0.24800626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25212"
                           xFract="0.32218412"
                           y3="5.08137"
                           yFract="0.56646979"
                           z3="5.82564"
                           zFract="0.24814952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51643"
                           xFract="0.31970405"
                           y3="7.32685"
                           yFract="0.81679531"
                           z3="6.00666"
                           zFract="0.24928616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85168"
                           xFract="0.14885351"
                           y3="5.76491"
                           yFract="0.64267065"
                           z3="7.80937"
                           zFract="0.34458098"/>
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                           id="a30"
                           x3="6.10097"
                           xFract="0.14349217"
                           y3="8.03613"
                           yFract="0.89586566"
                           z3="7.9877"
                           zFract="0.34559114"/>
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                           id="a31"
                           x3="7.37925"
                           xFract="0.39150895"
                           y3="5.7950"
                           yFract="0.64602508"
                           z3="8.10718"
                           zFract="0.35127901"/>
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                           id="a32"
                           x3="8.67194"
                           xFract="0.39202711"
                           y3="8.03589"
                           yFract="0.89583891"
                           z3="8.14358"
                           zFract="0.34552265"/>
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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"/>
                     <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"/>
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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="6.25279"
                           xFract="0.57033192"
                           y3="0.61391"
                           yFract="0.06843853"
                           z3="5.77185"
                           zFract="0.25307257"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5251"
                           xFract="0.57083252"
                           y3="2.81964"
                           yFract="0.31433273"
                           z3="5.90247"
                           zFract="0.25187617"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80477"
                           xFract="0.81659083"
                           y3="0.6216"
                           yFract="0.0692958"
                           z3="5.89549"
                           zFract="0.25152553"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09795"
                           xFract="0.81718745"
                           y3="2.86193"
                           yFract="0.3190472"
                           z3="6.0050"
                           zFract="0.2492158"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39906"
                           xFract="0.64609377"
                           y3="1.24494"
                           yFract="0.13878558"
                           z3="8.11503"
                           zFract="0.35919108"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66494"
                           xFract="0.64179189"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="8.17886"
                           zFract="0.35473837"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99604"
                           xFract="0.89658209"
                           y3="1.2548"
                           yFract="0.13988477"
                           z3="8.07185"
                           zFract="0.34964507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27765"
                           xFract="0.89456818"
                           y3="3.5220"
                           yFract="0.39263164"
                           z3="8.24159"
                           zFract="0.35016367"/>
                     <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"/>
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                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           xFract="0.06668194"
                           y3="0.60407"
                           yFract="0.06734156"
                           z3="5.3465"
                           zFract="0.24808458"/>
                     <atom elementType="Cu"
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                           xFract="0.06674115"
                           y3="2.89448"
                           yFract="0.32267587"
                           z3="5.48507"
                           zFract="0.2469944"/>
                     <atom elementType="Cu"
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                           xFract="0.32252731"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.50228"
                           zFract="0.24778653"/>
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                           y3="2.85882"
                           yFract="0.3187005"
                           z3="5.69879"
                           zFract="0.24963377"/>
                     <atom elementType="Cu"
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                           xFract="0.14699183"
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                           yFract="0.13979225"
                           z3="7.43182"
                           zFract="0.34184654"/>
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                           xFract="0.14489265"
                           y3="3.4928"
                           yFract="0.38937643"
                           z3="7.80037"
                           zFract="0.3518359"/>
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                           xFract="0.39327303"
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                           z3="7.7721"
                           zFract="0.35051223"/>
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                           yFract="0.39306195"
                           z3="8.00279"
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                           z3="3.96452"
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                           xFract="0.49343285"
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                           z3="7.80934"
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                           z3="7.98782"
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                           xFract="0.39151279"
                           y3="5.79507"
                           yFract="0.64603288"
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                           zFract="0.35127301"/>
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                           xFract="0.39204161"
                           y3="8.03589"
                           yFract="0.89583891"
                           z3="8.14362"
                           zFract="0.34552411"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           y3="3.75345"
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                           zFract="0.05000381"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.109">
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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="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           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="0.60394"
                           yFract="0.06732707"
                           z3="5.34692"
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                           y3="2.89498"
                           yFract="0.32273161"
                           z3="5.48548"
                           zFract="0.24701226"/>
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                           x3="3.68416"
                           xFract="0.32253517"
                           y3="0.60493"
                           yFract="0.06743744"
                           z3="5.50292"
                           zFract="0.24781944"/>
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                           xFract="0.31980739"
                           y3="2.85924"
                           yFract="0.31874732"
                           z3="5.69899"
                           zFract="0.24964369"/>
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                           y3="1.25365"
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                           y3="3.49262"
                           yFract="0.38935636"
                           z3="7.80137"
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                           xFract="0.39327148"
                           y3="1.26254"
                           yFract="0.14074763"
                           z3="7.77266"
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                           y3="3.52636"
                           yFract="0.39311769"
                           z3="8.00481"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
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                           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="7.32714"
                           yFract="0.81682764"
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                           yFract="0.8958456"
                           z3="7.9890"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <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="1.03669"
                           xFract="0.06668535"
                           y3="0.60373"
                           yFract="0.06730366"
                           z3="5.34755"
                           zFract="0.24813511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35379"
                           xFract="0.0667249"
                           y3="2.89573"
                           yFract="0.32281522"
                           z3="5.4861"
                           zFract="0.24703929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68353"
                           xFract="0.32254757"
                           y3="0.60361"
                           yFract="0.06729028"
                           z3="5.50388"
                           zFract="0.24786872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95037"
                           xFract="0.31971399"
                           y3="2.85986"
                           yFract="0.31881644"
                           z3="5.69928"
                           zFract="0.24965808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2433"
                           xFract="0.14725706"
                           y3="1.25318"
                           yFract="0.13970418"
                           z3="7.43062"
                           zFract="0.34178467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5055"
                           xFract="0.14492232"
                           y3="3.49237"
                           yFract="0.38932849"
                           z3="7.80285"
                           zFract="0.35195338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79416"
                           xFract="0.39326889"
                           y3="1.26337"
                           yFract="0.14084016"
                           z3="7.77349"
                           zFract="0.3505733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12379"
                           xFract="0.39608895"
                           y3="3.52711"
                           yFract="0.3932013"
                           z3="8.00783"
                           zFract="0.35400497"/>
                     <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="3.63252"
                           xFract="0.06878846"
                           y3="5.08449"
                           yFract="0.56681761"
                           z3="5.66215"
                           zFract="0.24799471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91438"
                           xFract="0.06699474"
                           y3="7.34816"
                           yFract="0.81917095"
                           z3="5.82015"
                           zFract="0.24796495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25036"
                           xFract="0.32199955"
                           y3="5.08163"
                           yFract="0.56649878"
                           z3="5.82556"
                           zFract="0.2481504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51567"
                           xFract="0.31959172"
                           y3="7.32755"
                           yFract="0.81687335"
                           z3="6.0077"
                           zFract="0.24933622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85356"
                           xFract="0.1490519"
                           y3="5.76461"
                           yFract="0.64263721"
                           z3="7.80892"
                           zFract="0.34455484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10092"
                           xFract="0.14350954"
                           y3="8.03573"
                           yFract="0.89582107"
                           z3="7.99075"
                           zFract="0.34573576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37985"
                           xFract="0.39141812"
                           y3="5.79768"
                           yFract="0.64632384"
                           z3="8.10484"
                           zFract="0.35116248"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67244"
                           xFract="0.39203379"
                           y3="8.03664"
                           yFract="0.89592252"
                           z3="8.1440"
                           zFract="0.34553976"/>
                     <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="6.24932"
                           xFract="0.57002537"
                           y3="0.61339"
                           yFract="0.06838056"
                           z3="5.76686"
                           zFract="0.25284817"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52396"
                           xFract="0.57074787"
                           y3="2.81918"
                           yFract="0.31428145"
                           z3="5.90438"
                           zFract="0.25197028"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80395"
                           xFract="0.81643827"
                           y3="0.62292"
                           yFract="0.06944296"
                           z3="5.89614"
                           zFract="0.25155634"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09783"
                           xFract="0.81713865"
                           y3="2.8626"
                           yFract="0.3191219"
                           z3="6.00626"
                           zFract="0.24927443"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39735"
                           xFract="0.64578909"
                           y3="1.24745"
                           yFract="0.1390654"
                           z3="8.1101"
                           zFract="0.35895937"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66238"
                           xFract="0.64147501"
                           y3="3.52721"
                           yFract="0.39321244"
                           z3="8.17769"
                           zFract="0.3546885"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99235"
                           xFract="0.89601771"
                           y3="1.25854"
                           yFract="0.14030171"
                           z3="8.07418"
                           zFract="0.34975933"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27847"
                           xFract="0.894653"
                           y3="3.5219"
                           yFract="0.39262049"
                           z3="8.24338"
                           zFract="0.35024587"/>
                     <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="8.79788"
                           xFract="0.56777737"
                           y3="5.09022"
                           yFract="0.56745639"
                           z3="6.00674"
                           zFract="0.24932771"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12348"
                           xFract="0.57052884"
                           y3="7.34818"
                           yFract="0.81917318"
                           z3="6.17435"
                           zFract="0.24963438"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39076"
                           xFract="0.81783883"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.16849"
                           zFract="0.24945499"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66252"
                           xFract="0.81701572"
                           y3="7.32924"
                           yFract="0.81706175"
                           z3="6.33191"
                           zFract="0.24976847"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9714"
                           xFract="0.64211179"
                           y3="5.79439"
                           yFract="0.64595708"
                           z3="8.17623"
                           zFract="0.34705603"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23773"
                           xFract="0.64270794"
                           y3="7.98799"
                           yFract="0.89049903"
                           z3="8.43477"
                           zFract="0.35192852"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55327"
                           xFract="0.89499726"
                           y3="5.73478"
                           yFract="0.63931177"
                           z3="8.36019"
                           zFract="0.34837921"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86288"
                           xFract="0.89539453"
                           y3="8.0073"
                           yFract="0.8926517"
                           z3="8.51213"
                           zFract="0.34796886"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67148"
                           xFract="0.43963543"
                           y3="1.95558"
                           yFract="0.21800754"
                           z3="9.83403"
                           zFract="0.44403933"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.90703"
                           xFract="0.18610304"
                           y3="6.9312"
                           yFract="0.77268836"
                           z3="9.96412"
                           zFract="0.4411835"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96798"
                           xFract="0.75724108"
                           y3="1.97447"
                           yFract="0.2201134"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.112">
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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="1.03661"
                           xFract="0.06668651"
                           y3="0.60357"
                           yFract="0.06728583"
                           z3="5.34803"
                           zFract="0.24815824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35405"
                           xFract="0.06671782"
                           y3="2.89631"
                           yFract="0.32287988"
                           z3="5.48657"
                           zFract="0.24705973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68304"
                           xFract="0.32255685"
                           y3="0.60259"
                           yFract="0.06717657"
                           z3="5.50462"
                           zFract="0.24790673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94991"
                           xFract="0.31964231"
                           y3="2.86035"
                           yFract="0.31887107"
                           z3="5.69951"
                           zFract="0.24966944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24436"
                           xFract="0.14737952"
                           y3="1.25282"
                           yFract="0.13966404"
                           z3="7.43007"
                           zFract="0.34175628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50553"
                           xFract="0.14493633"
                           y3="3.49217"
                           yFract="0.38930619"
                           z3="7.80399"
                           zFract="0.35200737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7945"
                           xFract="0.39326622"
                           y3="1.26401"
                           yFract="0.1409115"
                           z3="7.77414"
                           zFract="0.35060189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12354"
                           xFract="0.39603258"
                           y3="3.52769"
                           yFract="0.39326595"
                           z3="8.01015"
                           zFract="0.35411411"/>
                     <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="3.63222"
                           xFract="0.06874058"
                           y3="5.08483"
                           yFract="0.56685551"
                           z3="5.6617"
                           zFract="0.24797379"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91431"
                           xFract="0.0669963"
                           y3="7.34801"
                           yFract="0.81915423"
                           z3="5.81974"
                           zFract="0.24794607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24959"
                           xFract="0.32192012"
                           y3="5.08172"
                           yFract="0.56650881"
                           z3="5.82553"
                           zFract="0.24815105"/>
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                           id="a28"
                           x3="7.51536"
                           xFract="0.31954342"
                           y3="7.32788"
                           yFract="0.81691014"
                           z3="6.00815"
                           zFract="0.24935778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85442"
                           xFract="0.14914447"
                           y3="5.76444"
                           yFract="0.64261826"
                           z3="7.80873"
                           zFract="0.34454368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10093"
                           xFract="0.14352051"
                           y3="8.03555"
                           yFract="0.895801"
                           z3="7.9921"
                           zFract="0.34579968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38009"
                           xFract="0.39137413"
                           y3="5.79889"
                           yFract="0.64645873"
                           z3="8.10382"
                           zFract="0.35111167"/>
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                           id="a32"
                           x3="8.6726"
                           xFract="0.39203038"
                           y3="8.03698"
                           yFract="0.89596042"
                           z3="8.14418"
                           zFract="0.34554722"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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"
                           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="6.24785"
                           xFract="0.56989604"
                           y3="0.61316"
                           yFract="0.06835492"
                           z3="5.76469"
                           zFract="0.25275048"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52347"
                           xFract="0.57071106"
                           y3="2.81899"
                           yFract="0.31426027"
                           z3="5.90522"
                           zFract="0.25201162"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80357"
                           xFract="0.81636822"
                           y3="0.62352"
                           yFract="0.06950985"
                           z3="5.89638"
                           zFract="0.25156775"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09776"
                           xFract="0.81711578"
                           y3="2.86289"
                           yFract="0.31915423"
                           z3="6.00677"
                           zFract="0.2492982"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39661"
                           xFract="0.64565703"
                           y3="1.24854"
                           yFract="0.13918691"
                           z3="8.10797"
                           zFract="0.35885926"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66119"
                           xFract="0.64133388"
                           y3="3.52768"
                           yFract="0.39326484"
                           z3="8.17718"
                           zFract="0.35466711"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99074"
                           xFract="0.89577268"
                           y3="1.26015"
                           yFract="0.14048119"
                           z3="8.07524"
                           zFract="0.34981127"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27887"
                           xFract="0.89469333"
                           y3="3.52187"
                           yFract="0.39261714"
                           z3="8.24416"
                           zFract="0.35028154"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           xFract="0.16843372"
                           y3="3.75345"
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                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
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                           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="1.0358"
                           xFract="0.06659988"
                           y3="0.60372"
                           yFract="0.06730255"
                           z3="5.34797"
                           zFract="0.2481575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35389"
                           xFract="0.06671235"
                           y3="2.89613"
                           yFract="0.32285981"
                           z3="5.48671"
                           zFract="0.24706709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68285"
                           xFract="0.3225507"
                           y3="0.60237"
                           yFract="0.06715205"
                           z3="5.50353"
                           zFract="0.24785625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94952"
                           xFract="0.31958796"
                           y3="2.86065"
                           yFract="0.31890451"
                           z3="5.70004"
                           zFract="0.24969505"/>
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                           xFract="0.14726284"
                           y3="1.25278"
                           yFract="0.13965959"
                           z3="7.43053"
                           zFract="0.34178159"/>
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                           x3="3.50545"
                           xFract="0.14490694"
                           y3="3.49256"
                           yFract="0.38934967"
                           z3="7.80451"
                           zFract="0.35203147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79519"
                           xFract="0.39332125"
                           y3="1.26422"
                           yFract="0.14093491"
                           z3="7.77459"
                           zFract="0.35062077"/>
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                           xFract="0.39593875"
                           y3="3.52837"
                           yFract="0.39334176"
                           z3="8.01195"
                           zFract="0.35419952"/>
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                           xFract="0.16843382"
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                           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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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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"
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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="0.06873636"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.66158"
                           zFract="0.24796743"/>
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                           x3="4.91405"
                           xFract="0.06694618"
                           y3="7.34846"
                           yFract="0.81920439"
                           z3="5.82006"
                           zFract="0.24796116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24937"
                           xFract="0.32191718"
                           y3="5.08139"
                           yFract="0.56647202"
                           z3="5.82531"
                           zFract="0.24814187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51515"
                           xFract="0.31949203"
                           y3="7.32844"
                           yFract="0.81697257"
                           z3="6.00807"
                           zFract="0.24935368"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85407"
                           xFract="0.14910286"
                           y3="5.76458"
                           yFract="0.64263386"
                           z3="7.80875"
                           zFract="0.3445454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10084"
                           xFract="0.14344017"
                           y3="8.03684"
                           yFract="0.89594481"
                           z3="7.9928"
                           zFract="0.34583079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38062"
                           xFract="0.39137538"
                           y3="5.79979"
                           yFract="0.64655907"
                           z3="8.10306"
                           zFract="0.3510728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67268"
                           xFract="0.39202534"
                           y3="8.03721"
                           yFract="0.89598606"
                           z3="8.14467"
                           zFract="0.34556971"/>
                     <atom elementType="Cu"
                           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"/>
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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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56985312"
                           y3="0.61308"
                           yFract="0.068346"
                           z3="5.76372"
                           zFract="0.25270629"/>
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                           id="a42"
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                           xFract="0.57062474"
                           y3="2.8195"
                           yFract="0.31431712"
                           z3="5.9055"
                           zFract="0.2520257"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80307"
                           xFract="0.81629101"
                           y3="0.62404"
                           yFract="0.06956782"
                           z3="5.89615"
                           zFract="0.25155748"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09751"
                           xFract="0.81706607"
                           y3="2.86335"
                           yFract="0.31920551"
                           z3="6.00664"
                           zFract="0.24929202"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39607"
                           xFract="0.64555485"
                           y3="1.24944"
                           yFract="0.13928724"
                           z3="8.10583"
                           zFract="0.35875841"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66137"
                           xFract="0.64133018"
                           y3="3.52806"
                           yFract="0.3933072"
                           z3="8.17734"
                           zFract="0.3546735"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99049"
                           xFract="0.89572796"
                           y3="1.26052"
                           yFract="0.14052244"
                           z3="8.07641"
                           zFract="0.34986654"/>
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                           id="a48"
                           x3="11.27872"
                           xFract="0.89470438"
                           y3="3.52141"
                           yFract="0.39256586"
                           z3="8.24501"
                           zFract="0.35032282"/>
                     <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"/>
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                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           id="a52"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           z3="4.1228"
                           zFract="0.15000418"/>
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
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                           y3="5.09077"
                           yFract="0.5675177"
                           z3="6.00668"
                           zFract="0.24932659"/>
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                           id="a58"
                           x3="10.12362"
                           xFract="0.57060457"
                           y3="7.34706"
                           yFract="0.81904832"
                           z3="6.1739"
                           zFract="0.24961463"/>
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                           id="a59"
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                           xFract="0.81779709"
                           y3="5.10072"
                           yFract="0.56862693"
                           z3="6.16798"
                           zFract="0.24943189"/>
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                           xFract="0.8169752"
                           y3="7.33037"
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                           z3="6.33232"
                           zFract="0.24978525"/>
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                           y3="5.79531"
                           yFract="0.64605964"
                           z3="8.1766"
                           zFract="0.34706429"/>
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                           xFract="0.64282295"
                           y3="7.98947"
                           yFract="0.89066402"
                           z3="8.4351"
                           zFract="0.35193572"/>
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                           x3="12.5537"
                           xFract="0.89504771"
                           y3="5.73462"
                           yFract="0.63929393"
                           z3="8.35796"
                           zFract="0.34827309"/>
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                           xFract="0.89540495"
                           y3="8.0080"
                           yFract="0.89272974"
                           z3="8.51409"
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                           xFract="0.43998334"
                           y3="1.95304"
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                           z3="9.83377"
                           zFract="0.44402514"/>
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                           xFract="0.18635252"
                           y3="6.92998"
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                           z3="9.96452"
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                           y3="1.97474"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.32279627"
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                           y3="0.60173"
                           yFract="0.0670807"
                           z3="5.50028"
                           zFract="0.2477057"/>
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                           y3="2.86157"
                           yFract="0.31900707"
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                           z3="7.43192"
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                           yFract="0.38948233"
                           z3="7.80605"
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                           yFract="0.14100626"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 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 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03177"
                           xFract="0.06613313"
                           y3="0.60511"
                           yFract="0.0674575"
                           z3="5.34752"
                           zFract="0.24814559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35285"
                           xFract="0.06668901"
                           y3="2.89474"
                           yFract="0.32270486"
                           z3="5.48739"
                           zFract="0.24710448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68141"
                           xFract="0.32238595"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.49979"
                           zFract="0.2476833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94766"
                           xFract="0.3193604"
                           y3="2.86151"
                           yFract="0.31900038"
                           z3="5.70267"
                           zFract="0.24982299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24086"
                           xFract="0.14702509"
                           y3="1.25311"
                           yFract="0.13969637"
                           z3="7.43296"
                           zFract="0.34190216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50505"
                           xFract="0.14479109"
                           y3="3.49395"
                           yFract="0.38950463"
                           z3="7.80616"
                           zFract="0.3521081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79625"
                           xFract="0.39339873"
                           y3="1.26467"
                           yFract="0.14098508"
                           z3="7.77497"
                           zFract="0.35063488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12123"
                           xFract="0.39554384"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01975"
                           zFract="0.35456543"/>
                     <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="3.63301"
                           xFract="0.06875974"
                           y3="5.08586"
                           yFract="0.56697034"
                           z3="5.66101"
                           zFract="0.24793726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91315"
                           xFract="0.0667309"
                           y3="7.35077"
                           yFract="0.81946191"
                           z3="5.82217"
                           zFract="0.24805938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24883"
                           xFract="0.32192163"
                           y3="5.08037"
                           yFract="0.56635831"
                           z3="5.82478"
                           zFract="0.24812014"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51405"
                           xFract="0.31924909"
                           y3="7.3309"
                           yFract="0.81724681"
                           z3="6.00763"
                           zFract="0.249332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85416"
                           xFract="0.14909212"
                           y3="5.76493"
                           yFract="0.64267288"
                           z3="7.80835"
                           zFract="0.3445257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10052"
                           xFract="0.1431127"
                           y3="8.04218"
                           yFract="0.89654011"
                           z3="7.99585"
                           zFract="0.3459666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38269"
                           xFract="0.39140778"
                           y3="5.80281"
                           yFract="0.64689574"
                           z3="8.10002"
                           zFract="0.35091845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67368"
                           xFract="0.39203371"
                           y3="8.0388"
                           yFract="0.89616331"
                           z3="8.14668"
                           zFract="0.34565894"/>
                     <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="6.24598"
                           xFract="0.5697125"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.76078"
                           zFract="0.25257144"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51996"
                           xFract="0.5701874"
                           y3="2.82231"
                           yFract="0.31463038"
                           z3="5.90617"
                           zFract="0.25206099"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80091"
                           xFract="0.81596338"
                           y3="0.62618"
                           yFract="0.06980638"
                           z3="5.89555"
                           zFract="0.25153185"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09607"
                           xFract="0.81682858"
                           y3="2.86512"
                           yFract="0.31940283"
                           z3="6.00607"
                           zFract="0.24926634"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39469"
                           xFract="0.64520211"
                           y3="1.25339"
                           yFract="0.13972759"
                           z3="8.09568"
                           zFract="0.35827723"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66218"
                           xFract="0.64128409"
                           y3="3.5303"
                           yFract="0.39355692"
                           z3="8.17893"
                           zFract="0.35474239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98905"
                           xFract="0.89557322"
                           y3="1.2608"
                           yFract="0.14055365"
                           z3="8.08065"
                           zFract="0.35007014"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27741"
                           xFract="0.89467326"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="8.24846"
                           zFract="0.35049214"/>
                     <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="8.7967"
                           xFract="0.56766664"
                           y3="5.09016"
                           yFract="0.5674497"
                           z3="6.00521"
                           zFract="0.24925908"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1222"
                           xFract="0.57042899"
                           y3="7.34775"
                           yFract="0.81912524"
                           z3="6.17298"
                           zFract="0.2495742"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39001"
                           xFract="0.8178313"
                           y3="5.09946"
                           yFract="0.56848646"
                           z3="6.16644"
                           zFract="0.24936245"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6631"
                           xFract="0.81697793"
                           y3="7.33093"
                           yFract="0.81725015"
                           z3="6.33097"
                           zFract="0.24971965"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97698"
                           xFract="0.64261175"
                           y3="5.7951"
                           yFract="0.64603623"
                           z3="8.17813"
                           zFract="0.34712833"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24265"
                           xFract="0.64293863"
                           y3="7.9924"
                           yFract="0.89099065"
                           z3="8.43548"
                           zFract="0.35194044"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55545"
                           xFract="0.89516356"
                           y3="5.73558"
                           yFract="0.63940095"
                           z3="8.35327"
                           zFract="0.34804531"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86648"
                           xFract="0.89560147"
                           y3="8.00984"
                           yFract="0.89293486"
                           z3="8.51626"
                           zFract="0.34814896"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.117">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.02864"
                           xFract="0.06572951"
                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.34702"
                           zFract="0.24812801"/>
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                           x3="2.35179"
                           xFract="0.0666754"
                           y3="2.89314"
                           yFract="0.32252649"
                           z3="5.48786"
                           zFract="0.24713237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67972"
                           xFract="0.32210487"
                           y3="0.60495"
                           yFract="0.06743967"
                           z3="5.49885"
                           zFract="0.24764032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94631"
                           xFract="0.31923713"
                           y3="2.86138"
                           yFract="0.31898589"
                           z3="5.70465"
                           zFract="0.24992045"/>
                     <atom elementType="Cu"
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                           x3="2.24355"
                           xFract="0.14723514"
                           y3="1.25401"
                           yFract="0.13979671"
                           z3="7.43495"
                           zFract="0.34198672"/>
                     <atom elementType="Cu"
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                           x3="3.50472"
                           xFract="0.14473753"
                           y3="3.49434"
                           yFract="0.38954811"
                           z3="7.80639"
                           zFract="0.35211925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79435"
                           xFract="0.39323506"
                           y3="1.26431"
                           yFract="0.14094495"
                           z3="7.77311"
                           zFract="0.35055326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12129"
                           xFract="0.39533029"
                           y3="3.53642"
                           yFract="0.39423917"
                           z3="8.02438"
                           zFract="0.35477696"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
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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"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06882947"
                           y3="5.08591"
                           yFract="0.56697591"
                           z3="5.6606"
                           zFract="0.24791568"/>
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                           id="a26"
                           x3="4.91287"
                           xFract="0.06660333"
                           y3="7.35258"
                           yFract="0.81966369"
                           z3="5.82441"
                           zFract="0.24816278"/>
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                           x3="6.24909"
                           xFract="0.32194787"
                           y3="5.08035"
                           yFract="0.56635608"
                           z3="5.82504"
                           zFract="0.24813168"/>
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                           xFract="0.31907328"
                           y3="7.33236"
                           yFract="0.81740957"
                           z3="6.00729"
                           zFract="0.24931636"/>
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                           xFract="0.14931229"
                           y3="5.76476"
                           yFract="0.64265393"
                           z3="7.80745"
                           zFract="0.34447726"/>
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                           xFract="0.14294451"
                           y3="8.0450"
                           yFract="0.89685449"
                           z3="7.99769"
                           zFract="0.34604899"/>
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                           xFract="0.39146477"
                           y3="5.80342"
                           yFract="0.64696374"
                           z3="8.09858"
                           zFract="0.35084683"/>
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                           xFract="0.39208154"
                           y3="8.04048"
                           yFract="0.8963506"
                           z3="8.14773"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="6.24617"
                           xFract="0.56969089"
                           y3="0.61393"
                           yFract="0.06844076"
                           z3="5.76076"
                           zFract="0.25256875"/>
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                           x3="7.51783"
                           xFract="0.56984212"
                           y3="2.82482"
                           yFract="0.31491019"
                           z3="5.90584"
                           zFract="0.25204739"/>
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                           id="a43"
                           x3="8.79965"
                           xFract="0.81577716"
                           y3="0.62734"
                           yFract="0.0699357"
                           z3="5.89574"
                           zFract="0.2515425"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09476"
                           xFract="0.81665919"
                           y3="2.86589"
                           yFract="0.31948866"
                           z3="6.00578"
                           zFract="0.24925516"/>
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                           x3="7.3952"
                           xFract="0.64511758"
                           y3="1.2558"
                           yFract="0.13999625"
                           z3="8.08846"
                           zFract="0.35793131"/>
                     <atom elementType="Cu"
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                           xFract="0.6412223"
                           y3="3.53237"
                           yFract="0.39378768"
                           z3="8.18108"
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.03009"
                           xFract="0.06591632"
                           y3="0.60609"
                           yFract="0.06756675"
                           z3="5.34725"
                           zFract="0.24813607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35228"
                           xFract="0.06668167"
                           y3="2.89388"
                           yFract="0.32260898"
                           z3="5.48764"
                           zFract="0.24711935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68051"
                           xFract="0.32223621"
                           y3="0.60396"
                           yFract="0.0673293"
                           z3="5.49929"
                           zFract="0.24766044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94694"
                           xFract="0.31929469"
                           y3="2.86144"
                           yFract="0.31899258"
                           z3="5.70373"
                           zFract="0.24987516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2423"
                           xFract="0.14713763"
                           y3="1.25359"
                           yFract="0.13974988"
                           z3="7.43403"
                           zFract="0.34194765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50487"
                           xFract="0.14476202"
                           y3="3.49416"
                           yFract="0.38952804"
                           z3="7.80629"
                           zFract="0.3521144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79523"
                           xFract="0.39331068"
                           y3="1.26448"
                           yFract="0.1409639"
                           z3="7.77397"
                           zFract="0.35059099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12126"
                           xFract="0.39542902"
                           y3="3.53459"
                           yFract="0.39403517"
                           z3="8.02223"
                           zFract="0.35467873"/>
                     <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="3.63341"
                           xFract="0.06879674"
                           y3="5.08589"
                           yFract="0.56697368"
                           z3="5.66079"
                           zFract="0.24792568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9130"
                           xFract="0.06666254"
                           y3="7.35174"
                           yFract="0.81957004"
                           z3="5.82337"
                           zFract="0.24811477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24897"
                           xFract="0.32193572"
                           y3="5.08036"
                           yFract="0.5663572"
                           z3="5.82492"
                           zFract="0.24812635"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51352"
                           xFract="0.31915454"
                           y3="7.33168"
                           yFract="0.81733376"
                           z3="6.00744"
                           zFract="0.24932327"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85533"
                           xFract="0.14921022"
                           y3="5.76484"
                           yFract="0.64266285"
                           z3="7.80787"
                           zFract="0.34449984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10046"
                           xFract="0.1430225"
                           y3="8.0437"
                           yFract="0.89670956"
                           z3="7.99683"
                           zFract="0.34601044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3832"
                           xFract="0.39143875"
                           y3="5.80314"
                           yFract="0.64693252"
                           z3="8.09925"
                           zFract="0.35088012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67446"
                           xFract="0.39205913"
                           y3="8.0397"
                           yFract="0.89626365"
                           z3="8.14724"
                           zFract="0.34568159"/>
                     <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="6.24608"
                           xFract="0.56970107"
                           y3="0.61359"
                           yFract="0.06840285"
                           z3="5.76077"
                           zFract="0.25257004"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51882"
                           xFract="0.57000224"
                           y3="2.82366"
                           yFract="0.31478088"
                           z3="5.90599"
                           zFract="0.25205354"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80024"
                           xFract="0.81586363"
                           y3="0.62681"
                           yFract="0.06987661"
                           z3="5.89565"
                           zFract="0.25153744"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09537"
                           xFract="0.81673815"
                           y3="2.86553"
                           yFract="0.31944853"
                           z3="6.00591"
                           zFract="0.24926013"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39496"
                           xFract="0.64515657"
                           y3="1.25468"
                           yFract="0.1398714"
                           z3="8.09181"
                           zFract="0.35809183"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66248"
                           xFract="0.64125145"
                           y3="3.53141"
                           yFract="0.39368066"
                           z3="8.18008"
                           zFract="0.35479389"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98832"
                           xFract="0.89555208"
                           y3="1.25991"
                           yFract="0.14045444"
                           z3="8.08141"
                           zFract="0.35010957"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27653"
                           xFract="0.8946093"
                           y3="3.51931"
                           yFract="0.39233175"
                           z3="8.2494"
                           zFract="0.35053963"/>
                     <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="8.79697"
                           xFract="0.56770662"
                           y3="5.08991"
                           yFract="0.56742183"
                           z3="6.00471"
                           zFract="0.24923514"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12138"
                           xFract="0.57031085"
                           y3="7.34845"
                           yFract="0.81920328"
                           z3="6.17329"
                           zFract="0.24959001"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39003"
                           xFract="0.81786433"
                           y3="5.0989"
                           yFract="0.56842403"
                           z3="6.16606"
                           zFract="0.24934541"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66293"
                           xFract="0.81697316"
                           y3="7.33072"
                           yFract="0.81722674"
                           z3="6.33021"
                           zFract="0.24968466"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97729"
                           xFract="0.64264005"
                           y3="5.79513"
                           yFract="0.64603957"
                           z3="8.17838"
                           zFract="0.34713917"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24316"
                           xFract="0.64295461"
                           y3="7.9930"
                           yFract="0.89105754"
                           z3="8.4354"
                           zFract="0.35193419"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55611"
                           xFract="0.8951796"
                           y3="5.73644"
                           yFract="0.63949683"
                           z3="8.35164"
                           zFract="0.34796511"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86767"
                           xFract="0.89562599"
                           y3="8.01147"
                           yFract="0.89311657"
                           z3="8.51612"
                           zFract="0.3481362"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67583"
                           xFract="0.44061123"
                           y3="1.94558"
                           yFract="0.21689275"
                           z3="9.83382"
                           zFract="0.44403358"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.91432"
                           xFract="0.18709482"
                           y3="6.92603"
                           yFract="0.77211201"
                           z3="9.96584"
                           zFract="0.4412522"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96187"
                           xFract="0.75641778"
                           y3="1.97866"
                           yFract="0.2205805"
                           z3="10.0714"
                           zFract="0.44569822"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.18505"
                           xFract="0.15772094"
                           y3="0.96335"
                           yFract="0.10739401"
                           z3="11.62881"
                           zFract="0.54037974"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.33979"
                           xFract="0.51143259"
                           y3="7.04819"
                           yFract="0.78573037"
                           z3="10.09893"
                           zFract="0.43743908"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.51077"
                           xFract="0.7610817"
                           y3="8.07234"
                           yFract="0.89990234"
                           z3="10.42131"
                           zFract="0.44177882"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36905"
                           xFract="0.9558662"
                           y3="4.31798"
                           yFract="0.48136728"
                           z3="10.27255"
                           zFract="0.44144398"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75663"
                           xFract="0.22000907"
                           y3="4.31809"
                           yFract="0.48137954"
                           z3="8.61767"
                           zFract="0.38538261"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.35606"
                           xFract="0.47029608"
                           y3="4.33584"
                           yFract="0.4833583"
                           z3="8.91618"
                           zFract="0.3919269"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.93217"
                           xFract="0.72029745"
                           y3="4.31814"
                           yFract="0.48138511"
                           z3="8.91358"
                           zFract="0.38440048"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.87561"
                           xFract="0.98388999"
                           y3="6.43584"
                           yFract="0.71746575"
                           z3="9.08218"
                           zFract="0.37743427"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.3652"
                           xFract="0.2232404"
                           y3="1.8378"
                           yFract="0.20487746"
                           z3="8.45897"
                           zFract="0.38605732"/>
                     <atom elementType="H"
                           id="a77"
                           x3="1.51537"
                           xFract="0.14705117"
                           y3="-0.01024"
                           yFract="-0.00114155"
                           z3="11.14352"
                           zFract="0.52105689"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.32742"
                           xFract="0.99103828"
                           y3="1.87141"
                           yFract="0.2086243"
                           z3="8.8923"
                           zFract="0.38345744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.4998"
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                           z3="7.80652"
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                           z3="7.77273"
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                     <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 a57" order="S"/>
                     <bond atomRefs2="a38 a59" 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 a46" 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 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.02961"
                           xFract="0.06582938"
                           y3="0.60682"
                           yFract="0.06764813"
                           z3="5.34766"
                           zFract="0.24815557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35179"
                           xFract="0.06664985"
                           y3="2.8936"
                           yFract="0.32257777"
                           z3="5.48782"
                           zFract="0.24712972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67979"
                           xFract="0.32212329"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.4996"
                           zFract="0.24767583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94663"
                           xFract="0.3192675"
                           y3="2.86139"
                           yFract="0.31898701"
                           z3="5.70423"
                           zFract="0.24989971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24236"
                           xFract="0.14712011"
                           y3="1.25401"
                           yFract="0.13979671"
                           z3="7.43434"
                           zFract="0.34196139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5049"
                           xFract="0.14473827"
                           y3="3.49464"
                           yFract="0.38958155"
                           z3="7.80643"
                           zFract="0.35212011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79484"
                           xFract="0.39327021"
                           y3="1.26453"
                           yFract="0.14096947"
                           z3="7.77322"
                           zFract="0.35055667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12137"
                           xFract="0.39539245"
                           y3="3.53544"
                           yFract="0.39412992"
                           z3="8.02351"
                           zFract="0.35473735"/>
                     <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="3.63365"
                           xFract="0.06883216"
                           y3="5.08567"
                           yFract="0.56694916"
                           z3="5.66068"
                           zFract="0.24792017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91308"
                           xFract="0.06665028"
                           y3="7.3521"
                           yFract="0.81961018"
                           z3="5.82385"
                           zFract="0.24813657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24922"
                           xFract="0.32193933"
                           y3="5.08073"
                           yFract="0.56639845"
                           z3="5.82501"
                           zFract="0.24812926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51317"
                           xFract="0.3190985"
                           y3="7.33208"
                           yFract="0.81737835"
                           z3="6.00762"
                           zFract="0.2493321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85613"
                           xFract="0.14929088"
                           y3="5.76478"
                           yFract="0.64265616"
                           z3="7.8078"
                           zFract="0.34449433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10092"
                           xFract="0.14304975"
                           y3="8.04401"
                           yFract="0.89674412"
                           z3="7.99743"
                           zFract="0.34603689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38345"
                           xFract="0.39144404"
                           y3="5.80348"
                           yFract="0.64697043"
                           z3="8.09893"
                           zFract="0.35086375"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67487"
                           xFract="0.3920821"
                           y3="8.0400"
                           yFract="0.89629709"
                           z3="8.14738"
                           zFract="0.3456865"/>
                     <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="6.24623"
                           xFract="0.56969835"
                           y3="0.6139"
                           yFract="0.06843741"
                           z3="5.76115"
                           zFract="0.25258701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51823"
                           xFract="0.56989634"
                           y3="2.82454"
                           yFract="0.31487898"
                           z3="5.90582"
                           zFract="0.25204576"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79991"
                           xFract="0.81581285"
                           y3="0.62715"
                           yFract="0.06991452"
                           z3="5.89565"
                           zFract="0.25153783"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09489"
                           xFract="0.81669119"
                           y3="2.86554"
                           yFract="0.31944965"
                           z3="6.0061"
                           zFract="0.24927046"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39522"
                           xFract="0.64514061"
                           y3="1.25542"
                           yFract="0.13995389"
                           z3="8.08992"
                           zFract="0.35800073"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66222"
                           xFract="0.64120855"
                           y3="3.53173"
                           yFract="0.39371633"
                           z3="8.18078"
                           zFract="0.35482711"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98846"
                           xFract="0.89557505"
                           y3="1.25974"
                           yFract="0.14043548"
                           z3="8.08177"
                           zFract="0.35012642"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27635"
                           xFract="0.894608"
                           y3="3.51902"
                           yFract="0.39229943"
                           z3="8.24987"
                           zFract="0.3505628"/>
                     <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="8.79728"
                           xFract="0.56772715"
                           y3="5.09008"
                           yFract="0.56744078"
                           z3="6.00464"
                           zFract="0.24923066"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12094"
                           xFract="0.57024278"
                           y3="7.34891"
                           yFract="0.81925456"
                           z3="6.17379"
                           zFract="0.24961409"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39008"
                           xFract="0.81788304"
                           y3="5.09865"
                           yFract="0.56839616"
                           z3="6.16612"
                           zFract="0.24934851"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66265"
                           xFract="0.81695609"
                           y3="7.33054"
                           yFract="0.81720667"
                           z3="6.32981"
                           zFract="0.24966691"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97712"
                           xFract="0.64260751"
                           y3="5.79542"
                           yFract="0.6460719"
                           z3="8.17835"
                           zFract="0.34713776"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24358"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.122">
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.02952"
                           xFract="0.06570129"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.34996"
                           zFract="0.24826068"/>
                     <atom elementType="Cu"
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                           x3="2.35028"
                           xFract="0.06650222"
                           y3="2.89363"
                           yFract="0.32258111"
                           z3="5.4883"
                           zFract="0.24715665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67775"
                           xFract="0.3218167"
                           y3="0.60671"
                           yFract="0.06763587"
                           z3="5.50148"
                           zFract="0.24776706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94619"
                           xFract="0.31922108"
                           y3="2.86146"
                           yFract="0.31899481"
                           z3="5.70514"
                           zFract="0.24994377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24041"
                           xFract="0.14684832"
                           y3="1.25551"
                           yFract="0.13996393"
                           z3="7.43477"
                           zFract="0.34198479"/>
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                           id="a14"
                           x3="3.50527"
                           xFract="0.14465409"
                           y3="3.4968"
                           yFract="0.38982235"
                           z3="7.80718"
                           zFract="0.3521508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79464"
                           xFract="0.39321478"
                           y3="1.26518"
                           yFract="0.14104193"
                           z3="7.77117"
                           zFract="0.3504595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12156"
                           xFract="0.39534584"
                           y3="3.53661"
                           yFract="0.39426035"
                           z3="8.02662"
                           zFract="0.35488148"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.068949"
                           y3="5.08468"
                           yFract="0.56683879"
                           z3="5.66057"
                           zFract="0.24791479"/>
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                           xFract="0.06667541"
                           y3="7.35257"
                           yFract="0.81966257"
                           z3="5.82449"
                           zFract="0.24816443"/>
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                           x3="6.25017"
                           xFract="0.32193787"
                           y3="5.08241"
                           yFract="0.56658573"
                           z3="5.82513"
                           zFract="0.24812937"/>
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                           xFract="0.31896107"
                           y3="7.33311"
                           yFract="0.81749318"
                           z3="6.00863"
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                           xFract="0.14948051"
                           y3="5.76469"
                           yFract="0.64264613"
                           z3="7.80825"
                           zFract="0.34451019"/>
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                           xFract="0.14328602"
                           y3="8.04355"
                           yFract="0.89669284"
                           z3="7.9988"
                           zFract="0.34609596"/>
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                           y3="5.80468"
                           yFract="0.6471042"
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                           xFract="0.39214236"
                           y3="8.04029"
                           yFract="0.89632942"
                           z3="8.14728"
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                           y3="1.51089"
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                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                     <atom elementType="Cu"
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                           x3="6.2466"
                           xFract="0.56968747"
                           y3="0.61474"
                           yFract="0.06853105"
                           z3="5.76277"
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                           x3="7.51694"
                           xFract="0.56963114"
                           y3="2.82707"
                           yFract="0.31516102"
                           z3="5.90523"
                           zFract="0.25201744"/>
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                           x3="8.79925"
                           xFract="0.81569851"
                           y3="0.62806"
                           yFract="0.07001596"
                           z3="5.8954"
                           zFract="0.25152642"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09355"
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <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="1.02951"
                           xFract="0.06568699"
                           y3="0.60921"
                           yFract="0.06791457"
                           z3="5.35022"
                           zFract="0.24827257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35011"
                           xFract="0.06648523"
                           y3="2.89364"
                           yFract="0.32258223"
                           z3="5.48836"
                           zFract="0.24715996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67752"
                           xFract="0.32178225"
                           y3="0.60693"
                           yFract="0.0676604"
                           z3="5.50169"
                           zFract="0.24777726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94614"
                           xFract="0.31921569"
                           y3="2.86147"
                           yFract="0.31899592"
                           z3="5.70524"
                           zFract="0.24994861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24019"
                           xFract="0.14681817"
                           y3="1.25567"
                           yFract="0.13998176"
                           z3="7.43481"
                           zFract="0.34198704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50531"
                           xFract="0.14464463"
                           y3="3.49704"
                           yFract="0.3898491"
                           z3="7.80727"
                           zFract="0.35215453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79462"
                           xFract="0.39320896"
                           y3="1.26525"
                           yFract="0.14104974"
                           z3="7.77094"
                           zFract="0.3504486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12158"
                           xFract="0.39534056"
                           y3="3.53674"
                           yFract="0.39427485"
                           z3="8.02697"
                           zFract="0.35489771"/>
                     <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="3.63436"
                           xFract="0.06896188"
                           y3="5.08457"
                           yFract="0.56682653"
                           z3="5.66056"
                           zFract="0.2479143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91367"
                           xFract="0.06667844"
                           y3="7.35262"
                           yFract="0.81966815"
                           z3="5.82456"
                           zFract="0.24816748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25028"
                           xFract="0.32193796"
                           y3="5.0826"
                           yFract="0.56660691"
                           z3="5.82514"
                           zFract="0.2481292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51225"
                           xFract="0.31894571"
                           y3="7.33323"
                           yFract="0.81750656"
                           z3="6.00874"
                           zFract="0.24938564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85825"
                           xFract="0.14950137"
                           y3="5.76468"
                           yFract="0.64264501"
                           z3="7.8083"
                           zFract="0.34451196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10334"
                           xFract="0.143312"
                           y3="8.0435"
                           yFract="0.89668727"
                           z3="7.99895"
                           zFract="0.34610242"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38422"
                           xFract="0.39144406"
                           y3="5.80482"
                           yFract="0.64711981"
                           z3="8.09831"
                           zFract="0.35083005"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67575"
                           xFract="0.39214939"
                           y3="8.04032"
                           yFract="0.89633276"
                           z3="8.14727"
                           zFract="0.34567824"/>
                     <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="6.24665"
                           xFract="0.56968675"
                           y3="0.61484"
                           yFract="0.0685422"
                           z3="5.76295"
                           zFract="0.2526691"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5168"
                           xFract="0.56960206"
                           y3="2.82735"
                           yFract="0.31519224"
                           z3="5.90516"
                           zFract="0.25201407"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79918"
                           xFract="0.8156862"
                           y3="0.62816"
                           yFract="0.07002711"
                           z3="5.89538"
                           zFract="0.25152552"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0934"
                           xFract="0.81657215"
                           y3="2.86509"
                           yFract="0.31939948"
                           z3="6.00737"
                           zFract="0.24933539"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39589"
                           xFract="0.64508154"
                           y3="1.25765"
                           yFract="0.14020249"
                           z3="8.08542"
                           zFract="0.3577829"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66051"
                           xFract="0.64103492"
                           y3="3.53188"
                           yFract="0.39373306"
                           z3="8.18287"
                           zFract="0.35493033"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99026"
                           xFract="0.89570629"
                           y3="1.26051"
                           yFract="0.14052132"
                           z3="8.08287"
                           zFract="0.3501718"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27679"
                           xFract="0.89468996"
                           y3="3.51831"
                           yFract="0.39222028"
                           z3="8.25121"
                           zFract="0.35062589"/>
                     <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="8.79849"
                           xFract="0.56776304"
                           y3="5.09154"
                           yFract="0.56760354"
                           z3="6.00512"
                           zFract="0.24924737"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11992"
                           xFract="0.57006477"
                           y3="7.35034"
                           yFract="0.81941397"
                           z3="6.17577"
                           zFract="0.249708"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39025"
                           xFract="0.81792225"
                           y3="5.09824"
                           yFract="0.56835046"
                           z3="6.1671"
                           zFract="0.24939491"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66142"
                           xFract="0.81686607"
                           y3="7.33002"
                           yFract="0.81714871"
                           z3="6.32885"
                           zFract="0.24962606"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97598"
                           xFract="0.64243734"
                           y3="5.7965"
                           yFract="0.6461923"
                           z3="8.17781"
                           zFract="0.34711379"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24509"
                           xFract="0.64315117"
                           y3="7.99282"
                           yFract="0.89103748"
                           z3="8.43842"
                           zFract="0.35207131"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5567"
                           xFract="0.89513168"
                           y3="5.73833"
                           yFract="0.63970752"
                           z3="8.35223"
                           zFract="0.34798807"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86476"
                           xFract="0.89518587"
                           y3="8.01433"
                           yFract="0.8934354"
                           z3="8.5167"
                           zFract="0.34816717"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67516"
                           xFract="0.44079913"
                           y3="1.94103"
                           yFract="0.21638551"
                           z3="9.8307"
                           zFract="0.443896"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9179"
                           xFract="0.18750863"
                           y3="6.92481"
                           yFract="0.771976"
                           z3="9.96385"
                           zFract="0.44115008"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96218"
                           xFract="0.75623062"
                           y3="1.98257"
                           yFract="0.22101638"
                           z3="10.07183"
                           zFract="0.44571107"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.17489"
                           xFract="0.15714476"
                           y3="0.95604"
                           yFract="0.10657909"
                           z3="11.6258"
                           zFract="0.54027934"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.34237"
                           xFract="0.51153039"
                           y3="7.05092"
                           yFract="0.78603471"
                           z3="10.09843"
                           zFract="0.4374035"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.51448"
                           xFract="0.76174464"
                           y3="8.06686"
                           yFract="0.89929143"
                           z3="10.42251"
                           zFract="0.44183385"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36705"
                           xFract="0.95568342"
                           y3="4.31779"
                           yFract="0.4813461"
                           z3="10.27406"
                           zFract="0.44152126"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75439"
                           xFract="0.21971091"
                           y3="4.31956"
                           yFract="0.48154341"
                           z3="8.6232"
                           zFract="0.38564736"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.3571"
                           xFract="0.4702078"
                           y3="4.33924"
                           yFract="0.48373734"
                           z3="8.91972"
                           zFract="0.39208514"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.93268"
                           xFract="0.72032509"
                           y3="4.31853"
                           yFract="0.48142859"
                           z3="8.91504"
                           zFract="0.3844672"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.87729"
                           xFract="0.9839541"
                           y3="6.43761"
                           yFract="0.71766307"
                           z3="9.07824"
                           zFract="0.37724069"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.36666"
                           xFract="0.22333433"
                           y3="1.83865"
                           yFract="0.20497222"
                           z3="8.46088"
                           zFract="0.38614174"/>
                     <atom elementType="H"
                           id="a77"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <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="1.02973"
                           xFract="0.06570604"
                           y3="0.60925"
                           yFract="0.06791903"
                           z3="5.35073"
                           zFract="0.24829591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34965"
                           xFract="0.06635914"
                           y3="2.89511"
                           yFract="0.3227461"
                           z3="5.48834"
                           zFract="0.24715789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67753"
                           xFract="0.321771"
                           y3="0.60715"
                           yFract="0.06768492"
                           z3="5.50214"
                           zFract="0.24779808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9465"
                           xFract="0.31920218"
                           y3="2.86234"
                           yFract="0.31909291"
                           z3="5.70496"
                           zFract="0.24993292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24069"
                           xFract="0.14678431"
                           y3="1.25715"
                           yFract="0.14014675"
                           z3="7.43679"
                           zFract="0.34207649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50544"
                           xFract="0.14459889"
                           y3="3.49809"
                           yFract="0.38996615"
                           z3="7.80826"
                           zFract="0.35219908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7944"
                           xFract="0.39312772"
                           y3="1.26633"
                           yFract="0.14117014"
                           z3="7.77033"
                           zFract="0.35041867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12073"
                           xFract="0.39526339"
                           y3="3.53665"
                           yFract="0.39426481"
                           z3="8.02811"
                           zFract="0.35495406"/>
                     <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="3.63453"
                           xFract="0.06898109"
                           y3="5.08452"
                           yFract="0.56682095"
                           z3="5.66118"
                           zFract="0.24794313"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91342"
                           xFract="0.0666365"
                           y3="7.35294"
                           yFract="0.81970382"
                           z3="5.82454"
                           zFract="0.24816672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25076"
                           xFract="0.32192827"
                           y3="5.08361"
                           yFract="0.56671951"
                           z3="5.82492"
                           zFract="0.24811576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51259"
                           xFract="0.3189397"
                           y3="7.33393"
                           yFract="0.81758459"
                           z3="6.00874"
                           zFract="0.24938349"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85782"
                           xFract="0.14945314"
                           y3="5.7648"
                           yFract="0.64265839"
                           z3="7.80917"
                           zFract="0.34455402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10367"
                           xFract="0.14334667"
                           y3="8.04345"
                           yFract="0.89668169"
                           z3="7.9982"
                           zFract="0.34606619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38489"
                           xFract="0.39151382"
                           y3="5.80473"
                           yFract="0.64710978"
                           z3="8.09865"
                           zFract="0.3508443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6756"
                           xFract="0.39209103"
                           y3="8.04111"
                           yFract="0.89642083"
                           z3="8.14696"
                           zFract="0.34566274"/>
                     <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="6.24615"
                           xFract="0.56964841"
                           y3="0.61466"
                           yFract="0.06852214"
                           z3="5.7632"
                           zFract="0.25268263"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51673"
                           xFract="0.56952699"
                           y3="2.82858"
                           yFract="0.31532936"
                           z3="5.9049"
                           zFract="0.25199996"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79953"
                           xFract="0.81570948"
                           y3="0.62835"
                           yFract="0.07004829"
                           z3="5.89506"
                           zFract="0.2515091"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0926"
                           xFract="0.8164876"
                           y3="2.86522"
                           yFract="0.31941397"
                           z3="6.00844"
                           zFract="0.24938793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39631"
                           xFract="0.64505606"
                           y3="1.25884"
                           yFract="0.14033515"
                           z3="8.08428"
                           zFract="0.35772595"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66062"
                           xFract="0.64103223"
                           y3="3.53212"
                           yFract="0.39375981"
                           z3="8.18401"
                           zFract="0.35498337"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99057"
                           xFract="0.89569072"
                           y3="1.26133"
                           yFract="0.14061274"
                           z3="8.08374"
                           zFract="0.35021056"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27709"
                           xFract="0.89464677"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="8.25211"
                           zFract="0.35066529"/>
                     <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="8.79909"
                           xFract="0.56774607"
                           y3="5.09289"
                           yFract="0.56775404"
                           z3="6.00577"
                           zFract="0.24927403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57004359"
                           y3="7.35147"
                           yFract="0.81953995"
                           z3="6.17597"
                           zFract="0.2497143"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39021"
                           xFract="0.81790061"
                           y3="5.09856"
                           yFract="0.56838613"
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.127">
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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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                           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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.03014"
                           xFract="0.065744"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.35129"
                           zFract="0.24832109"/>
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                           id="a10"
                           x3="2.34925"
                           xFract="0.06621996"
                           y3="2.89692"
                           yFract="0.32294788"
                           z3="5.48845"
                           zFract="0.2471612"/>
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                           id="a11"
                           x3="3.67764"
                           xFract="0.32175998"
                           y3="0.60754"
                           yFract="0.0677284"
                           z3="5.50247"
                           zFract="0.24781267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94701"
                           xFract="0.3191804"
                           y3="2.86362"
                           yFract="0.31923561"
                           z3="5.70449"
                           zFract="0.24990715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2411"
                           xFract="0.14673343"
                           y3="1.25878"
                           yFract="0.14032846"
                           z3="7.43887"
                           zFract="0.34217065"/>
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                           x3="3.50557"
                           xFract="0.1445487"
                           y3="3.49922"
                           yFract="0.39009213"
                           z3="7.80946"
                           zFract="0.35225339"/>
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                           id="a15"
                           x3="4.79411"
                           xFract="0.39303194"
                           y3="1.26755"
                           yFract="0.14130614"
                           z3="7.76934"
                           zFract="0.35037079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1199"
                           xFract="0.39517927"
                           y3="3.53672"
                           yFract="0.39427262"
                           z3="8.02932"
                           zFract="0.35501339"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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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                           xFract="0.06897368"
                           y3="5.08481"
                           yFract="0.56685328"
                           z3="5.66209"
                           zFract="0.24798529"/>
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                           x3="4.91303"
                           xFract="0.06658159"
                           y3="7.35325"
                           yFract="0.81973838"
                           z3="5.82444"
                           zFract="0.24816262"/>
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                           x3="6.25124"
                           xFract="0.32190414"
                           y3="5.08488"
                           yFract="0.56686109"
                           z3="5.82476"
                           zFract="0.24810471"/>
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                           xFract="0.31895231"
                           y3="7.33473"
                           yFract="0.81767377"
                           z3="6.00857"
                           zFract="0.24937244"/>
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                           x3="4.85771"
                           xFract="0.14943917"
                           y3="5.76486"
                           yFract="0.64266508"
                           z3="7.80999"
                           zFract="0.3445929"/>
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                           x3="6.10374"
                           xFract="0.143349"
                           y3="8.04353"
                           yFract="0.89669061"
                           z3="7.99717"
                           zFract="0.34601729"/>
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                           xFract="0.39159648"
                           y3="5.80446"
                           yFract="0.64707968"
                           z3="8.0992"
                           zFract="0.35086867"/>
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                           xFract="0.39201768"
                           y3="8.0421"
                           yFract="0.8965312"
                           z3="8.14668"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.24569"
                           xFract="0.56961617"
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                     <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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <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="1.03022"
                           xFract="0.06575174"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.35133"
                           zFract="0.24832274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34924"
                           xFract="0.06620789"
                           y3="2.89712"
                           yFract="0.32297018"
                           z3="5.4885"
                           zFract="0.24716326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67767"
                           xFract="0.32175844"
                           y3="0.60762"
                           yFract="0.06773732"
                           z3="5.50245"
                           zFract="0.24781151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94708"
                           xFract="0.31917662"
                           y3="2.86381"
                           yFract="0.31925679"
                           z3="5.70439"
                           zFract="0.24990191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24108"
                           xFract="0.14672483"
                           y3="1.2589"
                           yFract="0.14034184"
                           z3="7.4390"
                           zFract="0.34217664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50558"
                           xFract="0.14454523"
                           y3="3.4993"
                           yFract="0.39010105"
                           z3="7.80958"
                           zFract="0.35225889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79408"
                           xFract="0.39302293"
                           y3="1.26766"
                           yFract="0.1413184"
                           z3="7.76917"
                           zFract="0.35036268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11987"
                           xFract="0.39517304"
                           y3="3.53678"
                           yFract="0.39427931"
                           z3="8.02939"
                           zFract="0.35501668"/>
                     <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="3.63459"
                           xFract="0.06896356"
                           y3="5.08494"
                           yFract="0.56686778"
                           z3="5.66223"
                           zFract="0.24799176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91297"
                           xFract="0.06657523"
                           y3="7.35326"
                           yFract="0.81973949"
                           z3="5.82441"
                           zFract="0.24816136"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25126"
                           xFract="0.32189775"
                           y3="5.08503"
                           yFract="0.56687781"
                           z3="5.82478"
                           zFract="0.24810534"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51329"
                           xFract="0.31895961"
                           y3="7.33479"
                           yFract="0.81768046"
                           z3="6.0085"
                           zFract="0.24936872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85782"
                           xFract="0.14945036"
                           y3="5.76485"
                           yFract="0.64266396"
                           z3="7.81001"
                           zFract="0.34459354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10365"
                           xFract="0.14333807"
                           y3="8.04357"
                           yFract="0.89669507"
                           z3="7.99703"
                           zFract="0.34601089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38563"
                           xFract="0.39160423"
                           y3="5.80439"
                           yFract="0.64707187"
                           z3="8.0993"
                           zFract="0.35087338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67539"
                           xFract="0.39200909"
                           y3="8.04222"
                           yFract="0.89654457"
                           z3="8.14667"
                           zFract="0.34564782"/>
                     <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="6.24568"
                           xFract="0.56961631"
                           y3="0.61442"
                           yFract="0.06849538"
                           z3="5.76335"
                           zFract="0.25269146"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51683"
                           xFract="0.56945059"
                           y3="2.83013"
                           yFract="0.31550215"
                           z3="5.90465"
                           zFract="0.2519853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80008"
                           xFract="0.81574154"
                           y3="0.62873"
                           yFract="0.07009066"
                           z3="5.89462"
                           zFract="0.25148613"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0917"
                           xFract="0.81637506"
                           y3="2.86568"
                           yFract="0.31946525"
                           z3="6.00993"
                           zFract="0.24946002"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39697"
                           xFract="0.64503601"
                           y3="1.26035"
                           yFract="0.14050349"
                           z3="8.08273"
                           zFract="0.35764844"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66057"
                           xFract="0.64099963"
                           y3="3.53262"
                           yFract="0.39381555"
                           z3="8.18552"
                           zFract="0.35505387"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9911"
                           xFract="0.89568531"
                           y3="1.26235"
                           yFract="0.14072645"
                           z3="8.08493"
                           zFract="0.35026344"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27752"
                           xFract="0.89460559"
                           y3="3.5211"
                           yFract="0.3925313"
                           z3="8.25325"
                           zFract="0.35071531"/>
                     <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="8.79977"
                           xFract="0.56770407"
                           y3="5.09483"
                           yFract="0.56797031"
                           z3="6.00656"
                           zFract="0.24930607"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12124"
                           xFract="0.57005243"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.17623"
                           zFract="0.24972167"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3902"
                           xFract="0.81785466"
                           y3="5.09937"
                           yFract="0.56847643"
                           z3="6.16956"
                           zFract="0.24950916"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66089"
                           xFract="0.81676597"
                           y3="7.3309"
                           yFract="0.81724681"
                           z3="6.33025"
                           zFract="0.24969213"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9755"
                           xFract="0.6424548"
                           y3="5.79535"
                           yFract="0.6460641"
                           z3="8.17801"
                           zFract="0.34712652"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24481"
                           xFract="0.64312022"
                           y3="7.99289"
                           yFract="0.89104528"
                           z3="8.44433"
                           zFract="0.35235066"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55478"
                           xFract="0.89500828"
                           y3="5.73721"
                           yFract="0.63958266"
                           z3="8.35626"
                           zFract="0.3481855"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86284"
                           xFract="0.89490643"
                           y3="8.01602"
                           yFract="0.8936238"
                           z3="8.51464"
                           zFract="0.34807276"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.67656"
                           xFract="0.44121489"
                           y3="1.93598"
                           yFract="0.21582254"
                           z3="9.82623"
                           zFract="0.44368964"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.92064"
                           xFract="0.18779348"
                           y3="6.92445"
                           yFract="0.77193587"
                           z3="9.96419"
                           zFract="0.4411588"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96221"
                           xFract="0.75620242"
                           y3="1.98313"
                           yFract="0.22107881"
                           z3="10.07166"
                           zFract="0.44570203"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.16037"
                           xFract="0.1561971"
                           y3="0.94783"
                           yFract="0.10566384"
                           z3="11.61901"
                           zFract="0.54001481"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.34578"
                           xFract="0.51161012"
                           y3="7.05542"
                           yFract="0.78653637"
                           z3="10.0992"
                           zFract="0.43742245"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.52067"
                           xFract="0.76244572"
                           y3="8.06501"
                           yFract="0.8990852"
                           z3="10.42684"
                           zFract="0.44202324"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36516"
                           xFract="0.95563844"
                           y3="4.31531"
                           yFract="0.48106963"
                           z3="10.27457"
                           zFract="0.44155491"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75392"
                           xFract="0.21960772"
                           y3="4.3206"
                           yFract="0.48165935"
                           z3="8.62626"
                           zFract="0.38579125"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.35682"
                           xFract="0.47009855"
                           y3="4.34072"
                           yFract="0.48390233"
                           z3="8.92345"
                           zFract="0.39225934"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.93335"
                           xFract="0.72023992"
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                           yFract="0.48172959"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <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="1.03091"
                           xFract="0.06581399"
                           y3="0.60936"
                           yFract="0.06793129"
                           z3="5.35127"
                           zFract="0.24831779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34966"
                           xFract="0.06621739"
                           y3="2.89768"
                           yFract="0.32303261"
                           z3="5.48908"
                           zFract="0.24718846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67798"
                           xFract="0.32175175"
                           y3="0.60828"
                           yFract="0.06781089"
                           z3="5.5018"
                           zFract="0.24777887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94749"
                           xFract="0.31914961"
                           y3="2.86501"
                           yFract="0.31939056"
                           z3="5.70379"
                           zFract="0.24987044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24038"
                           xFract="0.14666494"
                           y3="1.25876"
                           yFract="0.14032623"
                           z3="7.43847"
                           zFract="0.3421539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50562"
                           xFract="0.14455131"
                           y3="3.49926"
                           yFract="0.39009659"
                           z3="7.80987"
                           zFract="0.35227251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79387"
                           xFract="0.3929943"
                           y3="1.26781"
                           yFract="0.14133513"
                           z3="7.76785"
                           zFract="0.35030079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12037"
                           xFract="0.39517861"
                           y3="3.53755"
                           yFract="0.39436515"
                           z3="8.02913"
                           zFract="0.35500169"/>
                     <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="3.63414"
                           xFract="0.06884621"
                           y3="5.08627"
                           yFract="0.56701604"
                           z3="5.66306"
                           zFract="0.24802997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9126"
                           xFract="0.06654613"
                           y3="7.35314"
                           yFract="0.81972612"
                           z3="5.82416"
                           zFract="0.24815084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25108"
                           xFract="0.32184758"
                           y3="5.08562"
                           yFract="0.56694358"
                           z3="5.82516"
                           zFract="0.2481228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51415"
                           xFract="0.31903996"
                           y3="7.33484"
                           yFract="0.81768604"
                           z3="6.00791"
                           zFract="0.24933833"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85922"
                           xFract="0.14959402"
                           y3="5.7647"
                           yFract="0.64264724"
                           z3="7.8095"
                           zFract="0.3445657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10249"
                           xFract="0.14320151"
                           y3="8.04401"
                           yFract="0.89674412"
                           z3="7.99635"
                           zFract="0.34598144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38539"
                           xFract="0.39160824"
                           y3="5.8039"
                           yFract="0.64701725"
                           z3="8.10002"
                           zFract="0.35090884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67525"
                           xFract="0.39197112"
                           y3="8.04266"
                           yFract="0.89659363"
                           z3="8.1469"
                           zFract="0.34565833"/>
                     <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="6.24616"
                           xFract="0.5696616"
                           y3="0.61444"
                           yFract="0.06849761"
                           z3="5.76301"
                           zFract="0.25267401"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51729"
                           xFract="0.56948117"
                           y3="2.83038"
                           yFract="0.31553002"
                           z3="5.90488"
                           zFract="0.2519944"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80051"
                           xFract="0.81575034"
                           y3="0.62932"
                           yFract="0.07015643"
                           z3="5.89445"
                           zFract="0.25147589"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09191"
                           xFract="0.8163426"
                           y3="2.86663"
                           yFract="0.31957116"
                           z3="6.0105"
                           zFract="0.2494847"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39738"
                           xFract="0.64506398"
                           y3="1.26056"
                           yFract="0.1405269"
                           z3="8.08209"
                           zFract="0.35761673"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66004"
                           xFract="0.64090897"
                           y3="3.53333"
                           yFract="0.3938947"
                           z3="8.18602"
                           zFract="0.35507779"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99156"
                           xFract="0.89572422"
                           y3="1.26245"
                           yFract="0.14073759"
                           z3="8.08536"
                           zFract="0.35028222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27767"
                           xFract="0.8946362"
                           y3="3.52081"
                           yFract="0.39249897"
                           z3="8.25343"
                           zFract="0.35072385"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
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                           yFract="0.99343384"
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                           z3="5.48969"
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                           z3="5.70316"
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                           z3="7.43791"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.132">
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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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.03116"
                           xFract="0.06583649"
                           y3="0.60939"
                           yFract="0.06793464"
                           z3="5.35124"
                           zFract="0.2483156"/>
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                           x3="2.34981"
                           xFract="0.06622023"
                           y3="2.89789"
                           yFract="0.32305602"
                           z3="5.48929"
                           zFract="0.24719757"/>
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                           id="a11"
                           x3="3.67809"
                           xFract="0.32174906"
                           y3="0.60852"
                           yFract="0.06783765"
                           z3="5.50156"
                           zFract="0.24776683"/>
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                           x3="4.94764"
                           xFract="0.31913968"
                           y3="2.86545"
                           yFract="0.31943961"
                           z3="5.70357"
                           zFract="0.2498589"/>
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                           x3="2.24012"
                           xFract="0.14664258"
                           y3="1.25871"
                           yFract="0.14032066"
                           z3="7.43828"
                           zFract="0.34214578"/>
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                           xFract="0.1445538"
                           y3="3.49925"
                           yFract="0.39009547"
                           z3="7.80998"
                           zFract="0.35227766"/>
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                           x3="4.79379"
                           xFract="0.39298379"
                           y3="1.26786"
                           yFract="0.1413407"
                           z3="7.76736"
                           zFract="0.35027784"/>
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                           xFract="0.39518046"
                           y3="3.53783"
                           yFract="0.39439636"
                           z3="8.02903"
                           zFract="0.35499599"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
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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"
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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"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06880256"
                           y3="5.08676"
                           yFract="0.56707067"
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                           y3="7.3531"
                           yFract="0.81972166"
                           z3="5.82407"
                           zFract="0.24814707"/>
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                           xFract="0.3218286"
                           y3="5.08584"
                           yFract="0.56696811"
                           z3="5.8253"
                           zFract="0.24812923"/>
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                           xFract="0.31906937"
                           y3="7.33485"
                           yFract="0.81768715"
                           z3="6.00769"
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                           y3="5.76465"
                           yFract="0.64264167"
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                           y3="8.04418"
                           yFract="0.89676307"
                           z3="7.9961"
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                           y3="5.80372"
                           yFract="0.64699718"
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                           y3="8.04283"
                           yFract="0.89661258"
                           z3="8.14698"
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                           y3="1.51089"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <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="1.03147"
                           xFract="0.0658598"
                           y3="0.60951"
                           yFract="0.06794801"
                           z3="5.35088"
                           zFract="0.24829753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35024"
                           xFract="0.06625346"
                           y3="2.89804"
                           yFract="0.32307274"
                           z3="5.48969"
                           zFract="0.24721494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67837"
                           xFract="0.32175224"
                           y3="0.60895"
                           yFract="0.06788559"
                           z3="5.50106"
                           zFract="0.24774173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94786"
                           xFract="0.31912096"
                           y3="2.86617"
                           yFract="0.31951988"
                           z3="5.70329"
                           zFract="0.24984386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23994"
                           xFract="0.14663463"
                           y3="1.25854"
                           yFract="0.14030171"
                           z3="7.43802"
                           zFract="0.34213432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50579"
                           xFract="0.14457441"
                           y3="3.49914"
                           yFract="0.39008321"
                           z3="7.8101"
                           zFract="0.35228307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79365"
                           xFract="0.39296026"
                           y3="1.26804"
                           yFract="0.14136077"
                           z3="7.76668"
                           zFract="0.35024588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12083"
                           xFract="0.39519198"
                           y3="3.53811"
                           yFract="0.39442757"
                           z3="8.02854"
                           zFract="0.35497161"/>
                     <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="3.63358"
                           xFract="0.06871378"
                           y3="5.08768"
                           yFract="0.56717323"
                           z3="5.66373"
                           zFract="0.24806082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91247"
                           xFract="0.06653745"
                           y3="7.35307"
                           yFract="0.81971831"
                           z3="5.82379"
                           zFract="0.24813388"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25094"
                           xFract="0.32181461"
                           y3="5.08597"
                           yFract="0.5669826"
                           z3="5.82539"
                           zFract="0.24813346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51492"
                           xFract="0.31911828"
                           y3="7.33477"
                           yFract="0.81767823"
                           z3="6.00759"
                           zFract="0.24932114"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85973"
                           xFract="0.14963277"
                           y3="5.76489"
                           yFract="0.64266842"
                           z3="7.80926"
                           zFract="0.3445526"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10141"
                           xFract="0.1430849"
                           y3="8.04423"
                           yFract="0.89676865"
                           z3="7.99594"
                           zFract="0.34596485"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38506"
                           xFract="0.39157967"
                           y3="5.80384"
                           yFract="0.64701056"
                           z3="8.10071"
                           zFract="0.35094243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39190002"
                           y3="8.04307"
                           yFract="0.89663933"
                           z3="8.1469"
                           zFract="0.34565909"/>
                     <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="6.2468"
                           xFract="0.56971402"
                           y3="0.61461"
                           yFract="0.06851656"
                           z3="5.76275"
                           zFract="0.25265962"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51781"
                           xFract="0.56952921"
                           y3="2.83042"
                           yFract="0.31553448"
                           z3="5.90518"
                           zFract="0.25200697"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8010"
                           xFract="0.81575995"
                           y3="0.6300"
                           yFract="0.07023223"
                           z3="5.89434"
                           zFract="0.25146816"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09249"
                           xFract="0.81634092"
                           y3="2.86767"
                           yFract="0.3196871"
                           z3="6.01082"
                           zFract="0.24949638"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39772"
                           xFract="0.64509851"
                           y3="1.26053"
                           yFract="0.14052355"
                           z3="8.08168"
                           zFract="0.35759647"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65989"
                           xFract="0.64085282"
                           y3="3.53408"
                           yFract="0.39397831"
                           z3="8.18643"
                           zFract="0.3550963"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99186"
                           xFract="0.89574545"
                           y3="1.26259"
                           yFract="0.1407532"
                           z3="8.08576"
                           zFract="0.35029998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27748"
                           xFract="0.89462783"
                           y3="3.52063"
                           yFract="0.39247891"
                           z3="8.25362"
                           zFract="0.35073366"/>
                     <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="8.79942"
                           xFract="0.56759305"
                           y3="5.09622"
                           yFract="0.56812527"
                           z3="6.00644"
                           zFract="0.2492991"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12321"
                           xFract="0.57021676"
                           y3="7.35333"
                           yFract="0.8197473"
                           z3="6.17646"
                           zFract="0.24972604"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3904"
                           xFract="0.81774627"
                           y3="5.10167"
                           yFract="0.56873283"
                           z3="6.16941"
                           zFract="0.24949767"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66093"
                           xFract="0.81673763"
                           y3="7.33148"
                           yFract="0.81731147"
                           z3="6.33321"
                           zFract="0.24983061"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97526"
                           xFract="0.64215728"
                           y3="5.80029"
                           yFract="0.64661481"
                           z3="8.1780"
                           zFract="0.34711849"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24319"
                           xFract="0.64287366"
                           y3="7.99451"
                           yFract="0.89122588"
                           z3="8.44996"
                           zFract="0.35261808"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5542"
                           xFract="0.89488446"
                           y3="5.73843"
                           yFract="0.63971867"
                           z3="8.3591"
                           zFract="0.34831904"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86316"
                           xFract="0.89484018"
                           y3="8.01777"
                           yFract="0.89381889"
                           z3="8.5134"
                           zFract="0.34801045"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68037"
                           xFract="0.44184918"
                           y3="1.93119"
                           yFract="0.21528855"
                           z3="9.82598"
                           zFract="0.44367486"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9224"
                           xFract="0.18792696"
                           y3="6.92511"
                           yFract="0.77200944"
                           z3="9.9644"
                           zFract="0.44116253"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96132"
                           xFract="0.75616859"
                           y3="1.98219"
                           yFract="0.22097402"
                           z3="10.07258"
                           zFract="0.44574955"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.14848"
                           xFract="0.15549701"
                           y3="0.93974"
                           yFract="0.10476197"
                           z3="11.61084"
                           zFract="0.53967742"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.34998"
                           xFract="0.51177067"
                           y3="7.05984"
                           yFract="0.78702911"
                           z3="10.09973"
                           zFract="0.43742794"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.52516"
                           xFract="0.76286087"
                           y3="8.06535"
                           yFract="0.8991231"
                           z3="10.42959"
                           zFract="0.44213937"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36472"
                           xFract="0.95566143"
                           y3="4.31413"
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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 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <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="1.03171"
                           xFract="0.06587522"
                           y3="0.60965"
                           yFract="0.06796362"
                           z3="5.35042"
                           zFract="0.24827492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35071"
                           xFract="0.06629279"
                           y3="2.89815"
                           yFract="0.323085"
                           z3="5.49007"
                           zFract="0.24723132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67868"
                           xFract="0.32176166"
                           y3="0.60932"
                           yFract="0.06792683"
                           z3="5.50061"
                           zFract="0.247719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94808"
                           xFract="0.31910558"
                           y3="2.86683"
                           yFract="0.31959346"
                           z3="5.70307"
                           zFract="0.24983175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23991"
                           xFract="0.14663728"
                           y3="1.25844"
                           yFract="0.14029056"
                           z3="7.43793"
                           zFract="0.34213033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50596"
                           xFract="0.14459306"
                           y3="3.4991"
                           yFract="0.39007875"
                           z3="7.81023"
                           zFract="0.35228877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79352"
                           xFract="0.3929327"
                           y3="1.26831"
                           yFract="0.14139087"
                           z3="7.76615"
                           zFract="0.35022081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12099"
                           xFract="0.39520023"
                           y3="3.53824"
                           yFract="0.39444207"
                           z3="8.02792"
                           zFract="0.3549417"/>
                     <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="3.63317"
                           xFract="0.06862583"
                           y3="5.08855"
                           yFract="0.56727022"
                           z3="5.66401"
                           zFract="0.24807376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91261"
                           xFract="0.06654876"
                           y3="7.35311"
                           yFract="0.81972277"
                           z3="5.82347"
                           zFract="0.24811833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25091"
                           xFract="0.32180949"
                           y3="5.08601"
                           yFract="0.56698706"
                           z3="5.82538"
                           zFract="0.24813301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51529"
                           xFract="0.3191596"
                           y3="7.33467"
                           yFract="0.81766709"
                           z3="6.00767"
                           zFract="0.24932401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85925"
                           xFract="0.14956749"
                           y3="5.76523"
                           yFract="0.64270633"
                           z3="7.80938"
                           zFract="0.34455907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10089"
                           xFract="0.1430363"
                           y3="8.0442"
                           yFract="0.8967653"
                           z3="7.99582"
                           zFract="0.34596075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38479"
                           xFract="0.39153858"
                           y3="5.80411"
                           yFract="0.64704066"
                           z3="8.10113"
                           zFract="0.35096256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67417"
                           xFract="0.39183118"
                           y3="8.0433"
                           yFract="0.89666497"
                           z3="8.1467"
                           zFract="0.34565095"/>
                     <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="6.24726"
                           xFract="0.56974516"
                           y3="0.61485"
                           yFract="0.06854332"
                           z3="5.76267"
                           zFract="0.25265412"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51817"
                           xFract="0.56957068"
                           y3="2.8303"
                           yFract="0.3155211"
                           z3="5.9054"
                           zFract="0.25201651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80142"
                           xFract="0.81577334"
                           y3="0.63049"
                           yFract="0.07028686"
                           z3="5.89432"
                           zFract="0.25146518"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09314"
                           xFract="0.81636543"
                           y3="2.86836"
                           yFract="0.31976402"
                           z3="6.01084"
                           zFract="0.24949429"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39787"
                           xFract="0.64512134"
                           y3="1.26038"
                           yFract="0.14050683"
                           z3="8.08165"
                           zFract="0.35759487"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66013"
                           xFract="0.64085047"
                           y3="3.53454"
                           yFract="0.39402959"
                           z3="8.18663"
                           zFract="0.35510427"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99192"
                           xFract="0.8957418"
                           y3="1.26276"
                           yFract="0.14077215"
                           z3="8.08598"
                           zFract="0.35030989"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27714"
                           xFract="0.89458885"
                           y3="3.52074"
                           yFract="0.39249117"
                           z3="8.25381"
                           zFract="0.35074341"/>
                     <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"
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                           xFract="0.74343333"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06589861"
                           y3="0.60996"
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                           z3="5.34936"
                           zFract="0.24822321"/>
                     <atom elementType="Cu"
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                           xFract="0.06638236"
                           y3="2.89833"
                           yFract="0.32310507"
                           z3="5.49083"
                           zFract="0.24726388"/>
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                           xFract="0.32178604"
                           y3="0.61003"
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                           z3="5.49972"
                           zFract="0.24767395"/>
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                           yFract="0.31974172"
                           z3="5.70267"
                           zFract="0.24980937"/>
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                           y3="1.25831"
                           yFract="0.14027607"
                           z3="7.4379"
                           zFract="0.34212888"/>
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                           xFract="0.14463202"
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                           zFract="0.35230236"/>
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                           yFract="0.14146221"
                           z3="7.76517"
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                           yFract="0.8967497"
                           z3="7.99561"
                           zFract="0.34595382"/>
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                           xFract="0.3914471"
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                           yFract="0.64711758"
                           z3="8.10197"
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                           xFract="0.39167611"
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                           yFract="0.89671625"
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                           xFract="0.66843382"
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                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           z3="1.74864"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.137">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03209"
                           xFract="0.06589196"
                           y3="0.61001"
                           yFract="0.06800375"
                           z3="5.34934"
                           zFract="0.2482223"/>
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                           xFract="0.06638688"
                           y3="2.89844"
                           yFract="0.32311733"
                           z3="5.49077"
                           zFract="0.24726055"/>
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                           x3="3.67947"
                           xFract="0.32179971"
                           y3="0.61001"
                           yFract="0.06800375"
                           z3="5.49984"
                           zFract="0.24767926"/>
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                           x3="4.94861"
                           xFract="0.31907962"
                           y3="2.86822"
                           yFract="0.31974841"
                           z3="5.70268"
                           zFract="0.24980951"/>
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                           xFract="0.14664263"
                           y3="1.25857"
                           yFract="0.14030505"
                           z3="7.43819"
                           zFract="0.342142"/>
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                           xFract="0.14460939"
                           y3="3.49945"
                           yFract="0.39011777"
                           z3="7.81073"
                           zFract="0.3523107"/>
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                           xFract="0.39286257"
                           y3="1.26919"
                           yFract="0.14148897"
                           z3="7.76529"
                           zFract="0.35017943"/>
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                           xFract="0.39521627"
                           y3="3.53816"
                           yFract="0.39443315"
                           z3="8.02618"
                           zFract="0.35485945"/>
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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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                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
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                           z3="4.1228"
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                           y3="5.09027"
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                           z3="5.66443"
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                           yFract="0.81975956"
                           z3="5.82282"
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                           y3="5.08598"
                           yFract="0.56698372"
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                           y3="7.33451"
                           yFract="0.81764925"
                           z3="6.00826"
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                           xFract="0.14935145"
                           y3="5.7659"
                           yFract="0.64278102"
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                           y3="8.04421"
                           yFract="0.89676642"
                           z3="7.99535"
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                           y3="5.80477"
                           yFract="0.64711424"
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                           y3="8.04371"
                           yFract="0.89671068"
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                           yFract="0.41843362"
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                           xFract="0.9184344"
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                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <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="1.03197"
                           xFract="0.06587259"
                           y3="0.61015"
                           yFract="0.06801936"
                           z3="5.34929"
                           zFract="0.24822005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35219"
                           xFract="0.06640087"
                           y3="2.89878"
                           yFract="0.32315523"
                           z3="5.49058"
                           zFract="0.24725004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67987"
                           xFract="0.32184338"
                           y3="0.60992"
                           yFract="0.06799372"
                           z3="5.5002"
                           zFract="0.24769523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94883"
                           xFract="0.31909145"
                           y3="2.86839"
                           yFract="0.31976736"
                           z3="5.7027"
                           zFract="0.24980953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24017"
                           xFract="0.14661077"
                           y3="1.25937"
                           yFract="0.14039424"
                           z3="7.43907"
                           zFract="0.34218178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50629"
                           xFract="0.14454"
                           y3="3.50063"
                           yFract="0.39024931"
                           z3="7.81132"
                           zFract="0.35233666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79342"
                           xFract="0.39283363"
                           y3="1.26992"
                           yFract="0.14157035"
                           z3="7.76563"
                           zFract="0.3501939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12068"
                           xFract="0.39520691"
                           y3="3.53758"
                           yFract="0.39436849"
                           z3="8.02513"
                           zFract="0.35481215"/>
                     <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="3.63212"
                           xFract="0.0684316"
                           y3="5.09022"
                           yFract="0.56745639"
                           z3="5.6642"
                           zFract="0.24808296"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91403"
                           xFract="0.0666366"
                           y3="7.3540"
                           yFract="0.81982199"
                           z3="5.82289"
                           zFract="0.2480854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25091"
                           xFract="0.32181338"
                           y3="5.08594"
                           yFract="0.56697926"
                           z3="5.82507"
                           zFract="0.24811851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5155"
                           xFract="0.31918268"
                           y3="7.33462"
                           yFract="0.81766151"
                           z3="6.00905"
                           zFract="0.24938856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85609"
                           xFract="0.14924315"
                           y3="5.76557"
                           yFract="0.64274423"
                           z3="7.81019"
                           zFract="0.34460582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10073"
                           xFract="0.14299529"
                           y3="8.04466"
                           yFract="0.89681658"
                           z3="7.99456"
                           zFract="0.34590103"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38379"
                           xFract="0.39141082"
                           y3="5.80467"
                           yFract="0.64710309"
                           z3="8.10273"
                           zFract="0.35103995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67245"
                           xFract="0.39165159"
                           y3="8.04354"
                           yFract="0.89669173"
                           z3="8.14596"
                           zFract="0.34562062"/>
                     <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="6.24844"
                           xFract="0.56978537"
                           y3="0.61618"
                           yFract="0.06869158"
                           z3="5.7633"
                           zFract="0.2526782"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51976"
                           xFract="0.56973992"
                           y3="2.83002"
                           yFract="0.31548989"
                           z3="5.90597"
                           zFract="0.25203926"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80352"
                           xFract="0.81589304"
                           y3="0.63199"
                           yFract="0.07045408"
                           z3="5.89457"
                           zFract="0.25146841"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09575"
                           xFract="0.81653998"
                           y3="2.86976"
                           yFract="0.31992009"
                           z3="6.01015"
                           zFract="0.24945189"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39834"
                           xFract="0.64515622"
                           y3="1.26057"
                           yFract="0.14052801"
                           z3="8.08257"
                           zFract="0.35763658"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66111"
                           xFract="0.64087912"
                           y3="3.53573"
                           yFract="0.39416225"
                           z3="8.18698"
                           zFract="0.35511596"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99197"
                           xFract="0.895675"
                           y3="1.26405"
                           yFract="0.14091596"
                           z3="8.08608"
                           zFract="0.35031231"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27675"
                           xFract="0.89441788"
                           y3="3.52314"
                           yFract="0.39275872"
                           z3="8.25546"
                           zFract="0.35081833"/>
                     <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="8.79882"
                           xFract="0.5675617"
                           y3="5.09574"
                           yFract="0.56807176"
                           z3="6.00679"
                           zFract="0.24931814"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12359"
                           xFract="0.57012188"
                           y3="7.3557"
                           yFract="0.8200115"
                           z3="6.1774"
                           zFract="0.24976531"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39051"
                           xFract="0.81770415"
                           y3="5.10262"
                           yFract="0.56883874"
                           z3="6.16988"
                           zFract="0.24951792"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66088"
                           xFract="0.81658897"
                           y3="7.33407"
                           yFract="0.8176002"
                           z3="6.33597"
                           zFract="0.24995656"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97545"
                           xFract="0.64213289"
                           y3="5.80106"
                           yFract="0.64670065"
                           z3="8.17903"
                           zFract="0.34716522"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24219"
                           xFract="0.6425632"
                           y3="7.99836"
                           yFract="0.89165507"
                           z3="8.45564"
                           zFract="0.35288235"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55204"
                           xFract="0.89469066"
                           y3="5.73816"
                           yFract="0.63968857"
                           z3="8.3624"
                           zFract="0.34848131"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86362"
                           xFract="0.89479413"
                           y3="8.0194"
                           yFract="0.89400061"
                           z3="8.5145"
                           zFract="0.34805826"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68314"
                           xFract="0.44231907"
                           y3="1.92755"
                           yFract="0.21488277"
                           z3="9.82342"
                           zFract="0.44355224"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.92465"
                           xFract="0.18814723"
                           y3="6.92506"
                           yFract="0.77200387"
                           z3="9.96378"
                           zFract="0.44112688"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96214"
                           xFract="0.75621787"
                           y3="1.98273"
                           yFract="0.22103422"
                           z3="10.07221"
                           zFract="0.44572884"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.1290"
                           xFract="0.15439086"
                           y3="0.92575"
                           yFract="0.10320237"
                           z3="11.5956"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.140">
                  <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="1.03209"
                           xFract="0.06587364"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.34953"
                           zFract="0.24823071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3522"
                           xFract="0.06639794"
                           y3="2.89885"
                           yFract="0.32316304"
                           z3="5.49042"
                           zFract="0.24724235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67976"
                           xFract="0.32183385"
                           y3="0.6099"
                           yFract="0.06799149"
                           z3="5.50063"
                           zFract="0.24771586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94886"
                           xFract="0.31910323"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.70278"
                           zFract="0.24981349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24016"
                           xFract="0.14660314"
                           y3="1.25949"
                           yFract="0.14040761"
                           z3="7.43882"
                           zFract="0.34216982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50611"
                           xFract="0.14449539"
                           y3="3.50112"
                           yFract="0.39030394"
                           z3="7.8114"
                           zFract="0.35234013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79343"
                           xFract="0.39283293"
                           y3="1.26995"
                           yFract="0.14157369"
                           z3="7.76568"
                           zFract="0.35019617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12067"
                           xFract="0.39521094"
                           y3="3.53749"
                           yFract="0.39435846"
                           z3="8.02461"
                           zFract="0.35478781"/>
                     <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="3.63219"
                           xFract="0.06844891"
                           y3="5.09003"
                           yFract="0.56743521"
                           z3="5.6640"
                           zFract="0.24807364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91418"
                           xFract="0.06664444"
                           y3="7.35412"
                           yFract="0.81983537"
                           z3="5.82314"
                           zFract="0.24809655"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25087"
                           xFract="0.32180563"
                           y3="5.08601"
                           yFract="0.56698706"
                           z3="5.82515"
                           zFract="0.24812228"/>
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                           id="a28"
                           x3="7.51529"
                           xFract="0.31916349"
                           y3="7.3346"
                           yFract="0.81765928"
                           z3="6.00915"
                           zFract="0.24939391"/>
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                           id="a29"
                           x3="4.85598"
                           xFract="0.1492414"
                           y3="5.76541"
                           yFract="0.64272639"
                           z3="7.8100"
                           zFract="0.34459744"/>
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                           id="a30"
                           x3="6.10108"
                           xFract="0.14301912"
                           y3="8.04484"
                           yFract="0.89683665"
                           z3="7.99447"
                           zFract="0.34589548"/>
                     <atom elementType="Cu"
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                           x3="7.38361"
                           xFract="0.39140453"
                           y3="5.80447"
                           yFract="0.64708079"
                           z3="8.10291"
                           zFract="0.35104929"/>
                     <atom elementType="Cu"
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                           x3="8.67263"
                           xFract="0.39167454"
                           y3="8.04344"
                           yFract="0.89668058"
                           z3="8.14611"
                           zFract="0.34562734"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.24844"
                           xFract="0.56977038"
                           y3="0.61645"
                           yFract="0.06872168"
                           z3="5.76368"
                           zFract="0.25269566"/>
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                           id="a42"
                           x3="7.52002"
                           xFract="0.56976006"
                           y3="2.83011"
                           yFract="0.31549992"
                           z3="5.90591"
                           zFract="0.25203553"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80375"
                           xFract="0.81591693"
                           y3="0.63196"
                           yFract="0.07045073"
                           z3="5.89471"
                           zFract="0.25147439"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09595"
                           xFract="0.81657153"
                           y3="2.86954"
                           yFract="0.31989557"
                           z3="6.00993"
                           zFract="0.24944131"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3985"
                           xFract="0.64515447"
                           y3="1.26088"
                           yFract="0.14056257"
                           z3="8.08288"
                           zFract="0.35765021"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6611"
                           xFract="0.6408776"
                           y3="3.53574"
                           yFract="0.39416337"
                           z3="8.18689"
                           zFract="0.35511173"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99205"
                           xFract="0.89566441"
                           y3="1.26438"
                           yFract="0.14095275"
                           z3="8.08573"
                           zFract="0.35029502"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27702"
                           xFract="0.89441954"
                           y3="3.52358"
                           yFract="0.39280777"
                           z3="8.25572"
                           zFract="0.35082907"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                     <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"
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           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="1.03223"
                           xFract="0.06587717"
                           y3="0.61052"
                           yFract="0.06806061"
                           z3="5.34976"
                           zFract="0.24824084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.06639352"
                           y3="2.89886"
                           yFract="0.32316415"
                           z3="5.49028"
                           zFract="0.24723585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6796"
                           xFract="0.32181839"
                           y3="0.6099"
                           yFract="0.06799149"
                           z3="5.5010"
                           zFract="0.24773377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94885"
                           xFract="0.31911282"
                           y3="2.86804"
                           yFract="0.31972835"
                           z3="5.70285"
                           zFract="0.24981713"/>
                     <atom elementType="Cu"
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                           x3="2.24016"
                           xFract="0.14660314"
                           y3="1.25949"
                           yFract="0.14040761"
                           z3="7.43841"
                           zFract="0.34215049"/>
                     <atom elementType="Cu"
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                           xFract="0.1444594"
                           y3="3.50142"
                           yFract="0.39033738"
                           z3="7.81136"
                           zFract="0.35233832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79342"
                           xFract="0.39283696"
                           y3="1.26986"
                           yFract="0.14156366"
                           z3="7.76567"
                           zFract="0.35019588"/>
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                           xFract="0.39521827"
                           y3="3.53748"
                           yFract="0.39435734"
                           z3="8.0242"
                           zFract="0.35476829"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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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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                           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"
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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="0.06846802"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.66383"
                           zFract="0.24806562"/>
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                           xFract="0.06664415"
                           y3="7.35416"
                           yFract="0.81983983"
                           z3="5.82338"
                           zFract="0.24810774"/>
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                           id="a27"
                           x3="6.25083"
                           xFract="0.32179787"
                           y3="5.08608"
                           yFract="0.56699486"
                           z3="5.82523"
                           zFract="0.24812605"/>
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                           id="a28"
                           x3="7.51513"
                           xFract="0.31914969"
                           y3="7.33457"
                           yFract="0.81765594"
                           z3="6.00914"
                           zFract="0.24939395"/>
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                           id="a29"
                           x3="4.85603"
                           xFract="0.14925123"
                           y3="5.76532"
                           yFract="0.64271636"
                           z3="7.80974"
                           zFract="0.34458519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10133"
                           xFract="0.14303718"
                           y3="8.04495"
                           yFract="0.89684891"
                           z3="7.99454"
                           zFract="0.34589787"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38346"
                           xFract="0.39139669"
                           y3="5.80435"
                           yFract="0.64706741"
                           z3="8.10299"
                           zFract="0.35105369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67283"
                           xFract="0.39169776"
                           y3="8.04337"
                           yFract="0.89667278"
                           z3="8.14627"
                           zFract="0.34563442"/>
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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"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.61664"
                           yFract="0.06874287"
                           z3="5.7640"
                           zFract="0.25271043"/>
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                           xFract="0.56977384"
                           y3="2.83021"
                           yFract="0.31551107"
                           z3="5.90582"
                           zFract="0.25203055"/>
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                           id="a43"
                           x3="8.80384"
                           xFract="0.81593008"
                           y3="0.63188"
                           yFract="0.07044182"
                           z3="5.89483"
                           zFract="0.25147992"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09603"
                           xFract="0.81659204"
                           y3="2.86931"
                           yFract="0.31986993"
                           z3="6.00978"
                           zFract="0.24943439"/>
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                           id="a45"
                           x3="7.39863"
                           xFract="0.64515427"
                           y3="1.26111"
                           yFract="0.14058821"
                           z3="8.08313"
                           zFract="0.35766124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66111"
                           xFract="0.64087746"
                           y3="3.53576"
                           yFract="0.3941656"
                           z3="8.1868"
                           zFract="0.35510742"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99212"
                           xFract="0.89565729"
                           y3="1.26463"
                           yFract="0.14098062"
                           z3="8.08538"
                           zFract="0.3502779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27723"
                           xFract="0.89442541"
                           y3="3.52384"
                           yFract="0.39283676"
                           z3="8.25586"
                           zFract="0.35083463"/>
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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"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
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                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
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                           z3="2.22348"
                           zFract="0.05000424"/>
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                           y3="6.66878"
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                           z3="4.1228"
                           zFract="0.15000418"/>
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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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                           xFract="0.99343304"
                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           yFract="0.56805949"
                           z3="6.00733"
                           zFract="0.24934312"/>
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                           xFract="0.57006094"
                           y3="7.35584"
                           yFract="0.82002711"
                           z3="6.17772"
                           zFract="0.24978175"/>
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                           xFract="0.81772048"
                           y3="5.1025"
                           yFract="0.56882536"
                           z3="6.17022"
                           zFract="0.24953387"/>
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                           xFract="0.8165669"
                           y3="7.33445"
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                           z3="6.33566"
                           zFract="0.24994134"/>
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                           yFract="0.64673855"
                           z3="8.17848"
                           zFract="0.34713976"/>
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                           y3="7.99797"
                           yFract="0.8916116"
                           z3="8.45503"
                           zFract="0.3528532"/>
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                           xFract="0.89467711"
                           y3="5.7387"
                           yFract="0.63974877"
                           z3="8.36209"
                           zFract="0.3484653"/>
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                           xFract="0.89482227"
                           y3="8.01905"
                           yFract="0.89396159"
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                           xFract="0.44221029"
                           y3="1.92836"
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                           z3="9.8231"
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                           y3="6.92421"
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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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"
                           z3="3.80624"
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                           y3="0.61104"
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                           z3="5.35045"
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                           y3="0.60988"
                           yFract="0.06798926"
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                           zFract="0.24778658"/>
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                           y3="2.86747"
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                           z3="5.70306"
                           zFract="0.24982807"/>
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                           y3="1.25949"
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                           yFract="0.3904366"
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                           y3="1.2696"
                           yFract="0.14153467"
                           z3="7.76566"
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                           yFract="0.39435288"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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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="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <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="1.0328"
                           xFract="0.06589285"
                           y3="0.61123"
                           yFract="0.06813976"
                           z3="5.3507"
                           zFract="0.24828233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3520"
                           xFract="0.06637639"
                           y3="2.89889"
                           yFract="0.3231675"
                           z3="5.48975"
                           zFract="0.24721127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67894"
                           xFract="0.3217557"
                           y3="0.60988"
                           yFract="0.06798926"
                           z3="5.50249"
                           zFract="0.24780596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94881"
                           xFract="0.31915226"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.70314"
                           zFract="0.24983222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24015"
                           xFract="0.14660217"
                           y3="1.25949"
                           yFract="0.14040761"
                           z3="7.43672"
                           zFract="0.34207083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50511"
                           xFract="0.14431432"
                           y3="3.50264"
                           yFract="0.39047339"
                           z3="7.81122"
                           zFract="0.35233199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79337"
                           xFract="0.39285212"
                           y3="1.2695"
                           yFract="0.14152353"
                           z3="7.76566"
                           zFract="0.35019616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12104"
                           xFract="0.3952506"
                           y3="3.53742"
                           yFract="0.39435065"
                           z3="8.02251"
                           zFract="0.35468784"/>
                     <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="3.63269"
                           xFract="0.06854556"
                           y3="5.08916"
                           yFract="0.56733822"
                           z3="5.66312"
                           zFract="0.24803216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91429"
                           xFract="0.06664397"
                           y3="7.35432"
                           yFract="0.81985766"
                           z3="5.82436"
                           zFract="0.24815342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25067"
                           xFract="0.32176797"
                           y3="5.08634"
                           yFract="0.56702385"
                           z3="5.82554"
                           zFract="0.24814069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5145"
                           xFract="0.31909712"
                           y3="7.33442"
                           yFract="0.81763922"
                           z3="6.00909"
                           zFract="0.24939366"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85623"
                           xFract="0.14928889"
                           y3="5.76499"
                           yFract="0.64267957"
                           z3="7.80866"
                           zFract="0.34453424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10237"
                           xFract="0.14311161"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="7.99482"
                           zFract="0.34590729"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38284"
                           xFract="0.39136452"
                           y3="5.80385"
                           yFract="0.64701167"
                           z3="8.1033"
                           zFract="0.35107093"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67368"
                           xFract="0.39179603"
                           y3="8.04308"
                           yFract="0.89664045"
                           z3="8.14692"
                           zFract="0.3456631"/>
                     <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="6.24844"
                           xFract="0.56971595"
                           y3="0.61743"
                           yFract="0.06883093"
                           z3="5.7653"
                           zFract="0.25277041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52104"
                           xFract="0.56983033"
                           y3="2.83062"
                           yFract="0.31555677"
                           z3="5.90546"
                           zFract="0.25201052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80422"
                           xFract="0.81598569"
                           y3="0.63154"
                           yFract="0.07040391"
                           z3="5.89531"
                           zFract="0.25150203"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09634"
                           xFract="0.81667254"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.00916"
                           zFract="0.24940578"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39919"
                           xFract="0.64515564"
                           y3="1.26206"
                           yFract="0.14069412"
                           z3="8.08412"
                           zFract="0.35770472"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66115"
                           xFract="0.64087799"
                           y3="3.53582"
                           yFract="0.39417229"
                           z3="8.18644"
                           zFract="0.35509023"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99242"
                           xFract="0.89563076"
                           y3="1.26563"
                           yFract="0.1410921"
                           z3="8.08394"
                           zFract="0.35020747"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27808"
                           xFract="0.89444982"
                           y3="3.52488"
                           yFract="0.3929527"
                           z3="8.25642"
                           zFract="0.35085685"/>
                     <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="8.79952"
                           xFract="0.56764159"
                           y3="5.09552"
                           yFract="0.56804723"
                           z3="6.00828"
                           zFract="0.24938674"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12213"
                           xFract="0.56997353"
                           y3="7.35583"
                           yFract="0.820026"
                           z3="6.1782"
                           zFract="0.24980703"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39081"
                           xFract="0.81774481"
                           y3="5.10241"
                           yFract="0.56881533"
                           z3="6.17072"
                           zFract="0.24955701"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66084"
                           xFract="0.81654123"
                           y3="7.33486"
                           yFract="0.81768827"
                           z3="6.33496"
                           zFract="0.24990774"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97432"
                           xFract="0.64194702"
                           y3="5.80244"
                           yFract="0.64685449"
                           z3="8.17731"
                           zFract="0.34708508"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24334"
                           xFract="0.642751"
                           y3="7.99698"
                           yFract="0.89150123"
                           z3="8.45365"
                           zFract="0.3527875"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55293"
                           xFract="0.89466286"
                           y3="5.74021"
                           yFract="0.6399171"
                           z3="8.36122"
                           zFract="0.34841968"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86389"
                           xFract="0.89488465"
                           y3="8.01824"
                           yFract="0.89387129"
                           z3="8.5152"
                           zFract="0.34809243"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68125"
                           xFract="0.44199921"
                           y3="1.93002"
                           yFract="0.21515812"
                           z3="9.8229"
                           zFract="0.44352905"/>
                     <atom elementType="Cl"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.145">
                  <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="1.03283"
                           xFract="0.06589741"
                           y3="0.6112"
                           yFract="0.06813642"
                           z3="5.35055"
                           zFract="0.24827523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35194"
                           xFract="0.06636892"
                           y3="2.89892"
                           yFract="0.32317084"
                           z3="5.48968"
                           zFract="0.2472081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67893"
                           xFract="0.32175917"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.50235"
                           zFract="0.24779952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94877"
                           xFract="0.31915562"
                           y3="2.86713"
                           yFract="0.3196269"
                           z3="5.70318"
                           zFract="0.24983444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2403"
                           xFract="0.14660945"
                           y3="1.25962"
                           yFract="0.14042211"
                           z3="7.4366"
                           zFract="0.34206453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50502"
                           xFract="0.14431006"
                           y3="3.50256"
                           yFract="0.39046447"
                           z3="7.81104"
                           zFract="0.3523239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79338"
                           xFract="0.39285809"
                           y3="1.26941"
                           yFract="0.14151349"
                           z3="7.76573"
                           zFract="0.35019958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1211"
                           xFract="0.3952564"
                           y3="3.53742"
                           yFract="0.39435065"
                           z3="8.02217"
                           zFract="0.35467164"/>
                     <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="3.63275"
                           xFract="0.06855525"
                           y3="5.08909"
                           yFract="0.56733042"
                           z3="5.66299"
                           zFract="0.24802597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91417"
                           xFract="0.06663237"
                           y3="7.35432"
                           yFract="0.81985766"
                           z3="5.8244"
                           zFract="0.24815565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25073"
                           xFract="0.32177599"
                           y3="5.0863"
                           yFract="0.56701939"
                           z3="5.82543"
                           zFract="0.2481354"/>
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                           id="a28"
                           x3="7.51452"
                           xFract="0.31910127"
                           y3="7.33438"
                           yFract="0.81763476"
                           z3="6.0090"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85606"
                           xFract="0.14926468"
                           y3="5.76513"
                           yFract="0.64269518"
                           z3="7.80852"
                           zFract="0.3445279"/>
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                           id="a30"
                           x3="6.10245"
                           xFract="0.14311879"
                           y3="8.04543"
                           yFract="0.89690242"
                           z3="7.9951"
                           zFract="0.34592024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38277"
                           xFract="0.3913411"
                           y3="5.80415"
                           yFract="0.64704512"
                           z3="8.10314"
                           zFract="0.35106309"/>
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                           id="a32"
                           x3="8.67366"
                           xFract="0.39178744"
                           y3="8.0432"
                           yFract="0.89665382"
                           z3="8.14692"
                           zFract="0.34566296"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.24858"
                           xFract="0.56973282"
                           y3="0.61737"
                           yFract="0.06882425"
                           z3="5.76535"
                           zFract="0.25277246"/>
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                           id="a42"
                           x3="7.52114"
                           xFract="0.56983778"
                           y3="2.83066"
                           yFract="0.31556123"
                           z3="5.90532"
                           zFract="0.25200357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80407"
                           xFract="0.81598174"
                           y3="0.63135"
                           yFract="0.07038273"
                           z3="5.89535"
                           zFract="0.25150466"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09635"
                           xFract="0.81667351"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.00911"
                           zFract="0.24940339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39924"
                           xFract="0.64516381"
                           y3="1.2620"
                           yFract="0.14068743"
                           z3="8.08438"
                           zFract="0.35771693"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66155"
                           xFract="0.64090333"
                           y3="3.53606"
                           yFract="0.39419904"
                           z3="8.18642"
                           zFract="0.35508773"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9924"
                           xFract="0.89562716"
                           y3="1.26566"
                           yFract="0.14109544"
                           z3="8.08359"
                           zFract="0.35019098"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27791"
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <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="1.03275"
                           xFract="0.06590412"
                           y3="0.61094"
                           yFract="0.06810743"
                           z3="5.35006"
                           zFract="0.24825279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35186"
                           xFract="0.06635786"
                           y3="2.89898"
                           yFract="0.32317753"
                           z3="5.48969"
                           zFract="0.2472087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67908"
                           xFract="0.32178256"
                           y3="0.60964"
                           yFract="0.06796251"
                           z3="5.50174"
                           zFract="0.24777059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94872"
                           xFract="0.31915578"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="5.7032"
                           zFract="0.24983568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24054"
                           xFract="0.14662154"
                           y3="1.25982"
                           yFract="0.1404444"
                           z3="7.4367"
                           zFract="0.34206822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50503"
                           xFract="0.14433269"
                           y3="3.50217"
                           yFract="0.39042099"
                           z3="7.8107"
                           zFract="0.35230849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79345"
                           xFract="0.39287096"
                           y3="1.2693"
                           yFract="0.14150123"
                           z3="7.7659"
                           zFract="0.35020758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12117"
                           xFract="0.39526316"
                           y3="3.53742"
                           yFract="0.39435065"
                           z3="8.02187"
                           zFract="0.35465729"/>
                     <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="3.63279"
                           xFract="0.06855856"
                           y3="5.0891"
                           yFract="0.56733153"
                           z3="5.66288"
                           zFract="0.24802066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91393"
                           xFract="0.06661028"
                           y3="7.3543"
                           yFract="0.81985543"
                           z3="5.82426"
                           zFract="0.24814978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25089"
                           xFract="0.32179979"
                           y3="5.08615"
                           yFract="0.56700267"
                           z3="5.82515"
                           zFract="0.24812199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51468"
                           xFract="0.31911841"
                           y3="7.33435"
                           yFract="0.81763141"
                           z3="6.00884"
                           zFract="0.24938147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85576"
                           xFract="0.14921958"
                           y3="5.76542"
                           yFract="0.64272751"
                           z3="7.80848"
                           zFract="0.34452639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10238"
                           xFract="0.14311369"
                           y3="8.0454"
                           yFract="0.89689908"
                           z3="7.99555"
                           zFract="0.34594171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38279"
                           xFract="0.39130749"
                           y3="5.80479"
                           yFract="0.64711647"
                           z3="8.10275"
                           zFract="0.35104358"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67347"
                           xFract="0.39175408"
                           y3="8.04347"
                           yFract="0.89668392"
                           z3="8.14679"
                           zFract="0.34565693"/>
                     <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="6.24881"
                           xFract="0.56976949"
                           y3="0.61711"
                           yFract="0.06879526"
                           z3="5.76515"
                           zFract="0.2527628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52116"
                           xFract="0.56984027"
                           y3="2.83065"
                           yFract="0.31556012"
                           z3="5.90511"
                           zFract="0.25199362"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8037"
                           xFract="0.81596041"
                           y3="0.63109"
                           yFract="0.07035375"
                           z3="5.89532"
                           zFract="0.25150475"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09632"
                           xFract="0.8166595"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="6.00913"
                           zFract="0.24940409"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39919"
                           xFract="0.64517675"
                           y3="1.26168"
                           yFract="0.14065176"
                           z3="8.0847"
                           zFract="0.3577327"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66224"
                           xFract="0.64094671"
                           y3="3.53648"
                           yFract="0.39424586"
                           z3="8.18645"
                           zFract="0.35508646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99231"
                           xFract="0.89562735"
                           y3="1.2655"
                           yFract="0.14107761"
                           z3="8.08325"
                           zFract="0.35017547"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89436379"
                           y3="3.52535"
                           yFract="0.39300509"
                           z3="8.25623"
                           zFract="0.35084889"/>
                     <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="8.79957"
                           xFract="0.56764364"
                           y3="5.09557"
                           yFract="0.56805281"
                           z3="6.00798"
                           zFract="0.24937237"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12234"
                           xFract="0.57000105"
                           y3="7.3557"
                           yFract="0.8200115"
                           z3="6.1775"
                           zFract="0.24977363"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39097"
                           xFract="0.8177464"
                           y3="5.10266"
                           yFract="0.5688432"
                           z3="6.17034"
                           zFract="0.24953822"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66092"
                           xFract="0.81656118"
                           y3="7.33464"
                           yFract="0.81766374"
                           z3="6.33438"
                           zFract="0.24988053"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97423"
                           xFract="0.64197553"
                           y3="5.80177"
                           yFract="0.6467798"
                           z3="8.17765"
                           zFract="0.34710249"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2441"
                           xFract="0.64282224"
                           y3="7.99702"
                           yFract="0.89150569"
                           z3="8.45323"
                           zFract="0.35276544"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55361"
                           xFract="0.89467972"
                           y3="5.74109"
                           yFract="0.64001521"
                           z3="8.36034"
                           zFract="0.34837476"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86425"
                           xFract="0.89491945"
                           y3="8.01824"
                           yFract="0.89387129"
                           z3="8.51547"
                           zFract="0.34810412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68102"
                           xFract="0.44193867"
                           y3="1.93071"
                           yFract="0.21523504"
                           z3="9.82355"
                           zFract="0.44355921"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9258"
                           xFract="0.18845331"
                           y3="6.92155"
                           yFract="0.77161258"
                           z3="9.96225"
                           zFract="0.44105729"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96509"
                           xFract="0.75632699"
                           y3="1.9859"
                           yFract="0.22138761"
                           z3="10.07128"
                           zFract="0.44567118"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.11359"
                           xFract="0.15337716"
                           y3="0.91718"
                           yFract="0.10224699"
                           z3="11.58366"
                           zFract="0.53853424"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.35807"
                           xFract="0.51201292"
                           y3="7.06956"
                           yFract="0.78811269"
                           z3="10.10054"
                           zFract="0.43742656"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.53268"
                           xFract="0.76375604"
                           y3="8.06232"
                           yFract="0.89878532"
                           z3="10.43345"
                           zFract="0.44230473"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36816"
                           xFract="0.95595176"
                           y3="4.31489"
                           yFract="0.4810228"
                           z3="10.28124"
                           zFract="0.44186144"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75792"
                           xFract="0.22002159"
                           y3="4.32011"
                           yFract="0.48160473"
                           z3="8.62594"
                           zFract="0.38576544"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.35398"
                           xFract="0.4699734"
                           y3="4.33803"
                           yFract="0.48360245"
                           z3="8.92195"
                           zFract="0.3922013"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.93231"
                           xFract="0.719769"
                           y3="4.3279"
                           yFract="0.48247316"
                           z3="8.91772"
                           zFract="0.38457898"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.8780"
                           xFract="0.98380338"
                           y3="6.44156"
                           yFract="0.71810342"
                           z3="9.07726"
                           zFract="0.37718584"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.36738"
                           xFract="0.22299578"
                           y3="1.8460"
                           yFract="0.2057916"
                           z3="8.45796"
                           zFract="0.38598971"/>
                     <atom elementType="H"
                           id="a77"
                           x3="1.49704"
                           xFract="0.15118504"
                           y3="-0.11659"
                           yFract="-0.01299742"
                           z3="11.1528"
                           zFract="0.52172494"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.32882"
                           xFract="0.99086152"
                           y3="1.87703"
                           yFract="0.20925081"
                           z3="8.89778"
                           zFract="0.38370239"/>
                  </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 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="H7Cl7Cu64">
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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="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           z3="5.50057"
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                           yFract="0.31959791"
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                           y3="3.50141"
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                           z3="7.81006"
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                           z3="7.76623"
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                           yFract="0.39435288"
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                           z3="1.74864"
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                     <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 a46" 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 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <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="1.03253"
                           xFract="0.06593005"
                           y3="0.61009"
                           yFract="0.06801267"
                           z3="5.34895"
                           zFract="0.24820251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35161"
                           xFract="0.06632814"
                           y3="2.89908"
                           yFract="0.32318868"
                           z3="5.4897"
                           zFract="0.24720972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67954"
                           xFract="0.32184702"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.5002"
                           zFract="0.24769726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94862"
                           xFract="0.31916111"
                           y3="2.86677"
                           yFract="0.31958677"
                           z3="5.70315"
                           zFract="0.24983406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24081"
                           xFract="0.14663321"
                           y3="1.26008"
                           yFract="0.14047339"
                           z3="7.43657"
                           zFract="0.34206087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5052"
                           xFract="0.14439688"
                           y3="3.50131"
                           yFract="0.39032512"
                           z3="7.80979"
                           zFract="0.35226653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79395"
                           xFract="0.39293706"
                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.76643"
                           zFract="0.35023166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12158"
                           xFract="0.39529724"
                           y3="3.53752"
                           yFract="0.3943618"
                           z3="8.02126"
                           zFract="0.35462718"/>
                     <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="3.63296"
                           xFract="0.06857332"
                           y3="5.08913"
                           yFract="0.56733488"
                           z3="5.66257"
                           zFract="0.2480055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9135"
                           xFract="0.06657371"
                           y3="7.35421"
                           yFract="0.8198454"
                           z3="5.82383"
                           zFract="0.24813089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25118"
                           xFract="0.32184725"
                           y3="5.0858"
                           yFract="0.56696365"
                           z3="5.82451"
                           zFract="0.24809156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51507"
                           xFract="0.31915722"
                           y3="7.33433"
                           yFract="0.81762918"
                           z3="6.00845"
                           zFract="0.24936199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85557"
                           xFract="0.14918289"
                           y3="5.76575"
                           yFract="0.6427643"
                           z3="7.80814"
                           zFract="0.34451036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1021"
                           xFract="0.14307385"
                           y3="8.04563"
                           yFract="0.89692472"
                           z3="7.99641"
                           zFract="0.34598268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38296"
                           xFract="0.39125618"
                           y3="5.80601"
                           yFract="0.64725247"
                           z3="8.10171"
                           zFract="0.35099201"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67333"
                           xFract="0.39171222"
                           y3="8.04398"
                           yFract="0.89674078"
                           z3="8.14648"
                           zFract="0.34564186"/>
                     <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="6.24921"
                           xFract="0.56984592"
                           y3="0.61643"
                           yFract="0.06871945"
                           z3="5.76449"
                           zFract="0.25273167"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52115"
                           xFract="0.56985096"
                           y3="2.83044"
                           yFract="0.31553671"
                           z3="5.90467"
                           zFract="0.25197326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80273"
                           xFract="0.81590108"
                           y3="0.63047"
                           yFract="0.07028463"
                           z3="5.89518"
                           zFract="0.25150199"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09612"
                           xFract="0.8166124"
                           y3="2.8691"
                           yFract="0.31984651"
                           z3="6.00918"
                           zFract="0.24940619"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39907"
                           xFract="0.64520513"
                           y3="1.26096"
                           yFract="0.14057149"
                           z3="8.08568"
                           zFract="0.35778045"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6631"
                           xFract="0.64098708"
                           y3="3.53725"
                           yFract="0.3943317"
                           z3="8.18641"
                           zFract="0.3550808"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99224"
                           xFract="0.89564335"
                           y3="1.26509"
                           yFract="0.1410319"
                           z3="8.08254"
                           zFract="0.35014288"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27665"
                           xFract="0.89425661"
                           y3="3.52587"
                           yFract="0.39306306"
                           z3="8.25565"
                           zFract="0.35082302"/>
                     <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="8.79957"
                           xFract="0.56763531"
                           y3="5.09572"
                           yFract="0.56806953"
                           z3="6.00715"
                           zFract="0.24933298"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1230"
                           xFract="0.57008206"
                           y3="7.35539"
                           yFract="0.81997695"
                           z3="6.17651"
                           zFract="0.24972557"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39109"
                           xFract="0.81773578"
                           y3="5.10306"
                           yFract="0.56888779"
                           z3="6.1696"
                           zFract="0.24950231"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66112"
                           xFract="0.81660606"
                           y3="7.33418"
                           yFract="0.81761246"
                           z3="6.33358"
                           zFract="0.249843"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97446"
                           xFract="0.6420122"
                           y3="5.80151"
                           yFract="0.64675081"
                           z3="8.17847"
                           zFract="0.34714093"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24487"
                           xFract="0.64288279"
                           y3="7.99727"
                           yFract="0.89153356"
                           z3="8.45271"
                           zFract="0.35273828"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5545"
                           xFract="0.89473243"
                           y3="5.74169"
                           yFract="0.64008209"
                           z3="8.35923"
                           zFract="0.34831886"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.150">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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"/>
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                           x3="1.03248"
                           xFract="0.06593633"
                           y3="0.60989"
                           yFract="0.06799038"
                           z3="5.34896"
                           zFract="0.24820346"/>
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                           id="a10"
                           x3="2.35154"
                           xFract="0.0663236"
                           y3="2.89904"
                           yFract="0.32318422"
                           z3="5.4897"
                           zFract="0.24720999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67961"
                           xFract="0.32185434"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.50012"
                           zFract="0.2476933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94863"
                           xFract="0.31916541"
                           y3="2.86671"
                           yFract="0.31958008"
                           z3="5.70309"
                           zFract="0.2498313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24065"
                           xFract="0.14662718"
                           y3="1.25991"
                           yFract="0.14045444"
                           z3="7.43629"
                           zFract="0.34204842"/>
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                           x3="3.50531"
                           xFract="0.14440751"
                           y3="3.50131"
                           yFract="0.39032512"
                           z3="7.80964"
                           zFract="0.35225914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79417"
                           xFract="0.39296055"
                           y3="1.26894"
                           yFract="0.1414611"
                           z3="7.76657"
                           zFract="0.35023769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12176"
                           xFract="0.39531298"
                           y3="3.53755"
                           yFract="0.39436515"
                           z3="8.02133"
                           zFract="0.35462991"/>
                     <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"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0685812"
                           y3="5.08911"
                           yFract="0.56733265"
                           z3="5.66252"
                           zFract="0.24800297"/>
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                           id="a26"
                           x3="4.91361"
                           xFract="0.06658656"
                           y3="7.35417"
                           yFract="0.81984094"
                           z3="5.82374"
                           zFract="0.2481264"/>
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                           x3="6.25114"
                           xFract="0.3218445"
                           y3="5.08578"
                           yFract="0.56696142"
                           z3="5.8245"
                           zFract="0.24809124"/>
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                           xFract="0.31915526"
                           y3="7.3344"
                           yFract="0.81763699"
                           z3="6.00842"
                           zFract="0.2493604"/>
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                           xFract="0.14923198"
                           y3="5.76551"
                           yFract="0.64273754"
                           z3="7.80792"
                           zFract="0.34449932"/>
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                           x3="6.10203"
                           xFract="0.14305598"
                           y3="8.04583"
                           yFract="0.89694702"
                           z3="7.99628"
                           zFract="0.34597642"/>
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                           xFract="0.39128234"
                           y3="5.8058"
                           yFract="0.64722906"
                           z3="8.10157"
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                           xFract="0.39173972"
                           y3="8.04392"
                           yFract="0.89673409"
                           z3="8.14645"
                           zFract="0.34563983"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.24909"
                           xFract="0.56983654"
                           y3="0.61639"
                           yFract="0.068715"
                           z3="5.76438"
                           zFract="0.25272689"/>
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                           x3="7.52111"
                           xFract="0.56985598"
                           y3="2.83028"
                           yFract="0.31551887"
                           z3="5.90471"
                           zFract="0.25197553"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80262"
                           xFract="0.81589044"
                           y3="0.63047"
                           yFract="0.07028463"
                           z3="5.89513"
                           zFract="0.25149994"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09602"
                           xFract="0.81660218"
                           y3="2.86911"
                           yFract="0.31984763"
                           z3="6.00917"
                           zFract="0.24940599"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39908"
                           xFract="0.64520554"
                           y3="1.26097"
                           yFract="0.1405726"
                           z3="8.08589"
                           zFract="0.35779031"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <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="1.03239"
                           xFract="0.06594706"
                           y3="0.60954"
                           yFract="0.06795136"
                           z3="5.34893"
                           zFract="0.24820289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35143"
                           xFract="0.06631574"
                           y3="2.89899"
                           yFract="0.32317864"
                           z3="5.48969"
                           zFract="0.24720992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67974"
                           xFract="0.32186802"
                           y3="0.60925"
                           yFract="0.06791903"
                           z3="5.49992"
                           zFract="0.24768353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94864"
                           xFract="0.31917248"
                           y3="2.8666"
                           yFract="0.31956782"
                           z3="5.70298"
                           zFract="0.24982627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24041"
                           xFract="0.14661731"
                           y3="1.25967"
                           yFract="0.14042768"
                           z3="7.43585"
                           zFract="0.34202876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50548"
                           xFract="0.14442561"
                           y3="3.50128"
                           yFract="0.39032178"
                           z3="7.80938"
                           zFract="0.35224644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79456"
                           xFract="0.39300269"
                           y3="1.26886"
                           yFract="0.14145218"
                           z3="7.7668"
                           zFract="0.35024754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12206"
                           xFract="0.39533864"
                           y3="3.53761"
                           yFract="0.39437183"
                           z3="8.0214"
                           zFract="0.35463225"/>
                     <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="3.63313"
                           xFract="0.06859253"
                           y3="5.08908"
                           yFract="0.5673293"
                           z3="5.66243"
                           zFract="0.24799849"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91376"
                           xFract="0.06660384"
                           y3="7.35412"
                           yFract="0.81983537"
                           z3="5.8236"
                           zFract="0.24811945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25108"
                           xFract="0.32184092"
                           y3="5.08574"
                           yFract="0.56695696"
                           z3="5.82446"
                           zFract="0.24808959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51514"
                           xFract="0.3191551"
                           y3="7.33449"
                           yFract="0.81764702"
                           z3="6.00836"
                           zFract="0.24935728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85652"
                           xFract="0.14930859"
                           y3="5.76514"
                           yFract="0.64269629"
                           z3="7.80756"
                           zFract="0.34448129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10189"
                           xFract="0.14302467"
                           y3="8.04615"
                           yFract="0.89698269"
                           z3="7.99611"
                           zFract="0.34596828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38335"
                           xFract="0.39132053"
                           y3="5.80553"
                           yFract="0.64719896"
                           z3="8.10131"
                           zFract="0.35097283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67396"
                           xFract="0.39178145"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.1464"
                           zFract="0.34563652"/>
                     <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="6.24891"
                           xFract="0.56982414"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.76417"
                           zFract="0.25271766"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52104"
                           xFract="0.5698631"
                           y3="2.83003"
                           yFract="0.315491"
                           z3="5.90474"
                           zFract="0.25197756"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80243"
                           xFract="0.8158743"
                           y3="0.63043"
                           yFract="0.07028017"
                           z3="5.89504"
                           zFract="0.25149632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09585"
                           xFract="0.81658408"
                           y3="2.86914"
                           yFract="0.31985097"
                           z3="6.00916"
                           zFract="0.24940596"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39908"
                           xFract="0.64520554"
                           y3="1.26097"
                           yFract="0.1405726"
                           z3="8.08625"
                           zFract="0.35780728"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66186"
                           xFract="0.64088498"
                           y3="3.53693"
                           yFract="0.39429603"
                           z3="8.18623"
                           zFract="0.35507643"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99245"
                           xFract="0.89566698"
                           y3="1.26503"
                           yFract="0.14102521"
                           z3="8.08264"
                           zFract="0.35014709"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27706"
                           xFract="0.89429569"
                           y3="3.52588"
                           yFract="0.39306418"
                           z3="8.25522"
                           zFract="0.35080154"/>
                     <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="8.7996"
                           xFract="0.56763155"
                           y3="5.09584"
                           yFract="0.56808291"
                           z3="6.00676"
                           zFract="0.24931431"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12334"
                           xFract="0.57013103"
                           y3="7.3551"
                           yFract="0.81994462"
                           z3="6.1768"
                           zFract="0.24973874"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39086"
                           xFract="0.81771577"
                           y3="5.10302"
                           yFract="0.56888333"
                           z3="6.16949"
                           zFract="0.24949786"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66126"
                           xFract="0.81662848"
                           y3="7.33402"
                           yFract="0.81759462"
                           z3="6.33353"
                           zFract="0.24984051"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97501"
                           xFract="0.64197929"
                           y3="5.80306"
                           yFract="0.64692361"
                           z3="8.17872"
                           zFract="0.34714854"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24453"
                           xFract="0.64285159"
                           y3="7.99724"
                           yFract="0.89153022"
                           z3="8.45236"
                           zFract="0.35272281"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55458"
                           xFract="0.89478848"
                           y3="5.74082"
                           yFract="0.63998511"
                           z3="8.35934"
                           zFract="0.34832526"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86516"
                           xFract="0.89501574"
                           y3="8.01809"
                           yFract="0.89385457"
                           z3="8.5162"
                           zFract="0.34813616"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68106"
                           xFract="0.44186423"
                           y3="1.93212"
                           yFract="0.21539223"
                           z3="9.82485"
                           zFract="0.44361803"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9260"
                           xFract="0.18860258"
                           y3="6.91921"
                           yFract="0.77135171"
                           z3="9.96242"
                           zFract="0.44106863"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96397"
                           xFract="0.7562676"
                           y3="1.98502"
                           yFract="0.22128951"
                           z3="10.07053"
                           zFract="0.44564052"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.10469"
                           xFract="0.15266178"
                           y3="0.91457"
                           yFract="0.10195602"
                           z3="11.57825"
                           zFract="0.5383092"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.35757"
                           xFract="0.51202012"
                           y3="7.06856"
                           yFract="0.78800121"
                           z3="10.10059"
                           zFract="0.43743203"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.53117"
                           xFract="0.76350235"
                           y3="8.06426"
                           yFract="0.89900159"
                           z3="10.43279"
                           zFract="0.44227473"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36864"
                           xFract="0.95604758"
                           y3="4.3140"
                           yFract="0.48092359"
                           z3="10.28022"
                           zFract="0.44181345"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75797"
                           xFract="0.22001143"
                           y3="4.32038"
                           yFract="0.48163483"
                           z3="8.6239"
                           zFract="0.38566866"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.35428"
                           xFract="0.47002906"
                           y3="4.33755"
                           yFract="0.48354894"
                           z3="8.92038"
                           zFract="0.39212721"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.9326"
                           xFract="0.71978259"
                           y3="4.32816"
                           yFract="0.48250214"
                           z3="8.9189"
                           zFract="0.38463334"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.87892"
                           xFract="0.9839173"
                           y3="6.44111"
                           yFract="0.71805325"
                           z3="9.07865"
                           zFract="0.37724948"/>
                     <atom elementType="H"
                           id="a76"
                           x3="3.36784"
                           xFract="0.22302247"
                           y3="1.84632"
                           yFract="0.20582727"
                           z3="8.45843"
                           zFract="0.38601001"/>
                     <atom elementType="H"
                           id="a77"
                           x3="1.49684"
                           xFract="0.15173157"
                           y3="-0.12678"
                           yFract="-0.0141334"
                           z3="11.15001"
                           zFract="0.52161099"/>
                     <atom elementType="H"
                           id="a78"
                           x3="11.3286"
                           xFract="0.9907825"
                           y3="1.87807"
                           yFract="0.20936675"
                           z3="8.89644"
                           zFract="0.38363811"/>
                  </atomArray>
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                  <formula concise="H7Cl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.152">
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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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                           xFract="0.4184343"
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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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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.34892"
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                           y3="2.89894"
                           yFract="0.32317307"
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                           xFract="0.32186898"
                           y3="0.60925"
                           yFract="0.06791903"
                           z3="5.50003"
                           zFract="0.24768868"/>
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                           xFract="0.3191783"
                           y3="2.86653"
                           yFract="0.31956001"
                           z3="5.70292"
                           zFract="0.2498235"/>
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                           y3="1.25963"
                           yFract="0.14042322"
                           z3="7.4358"
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                           y3="3.50115"
                           yFract="0.39030728"
                           z3="7.80924"
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                           y3="1.26891"
                           yFract="0.14145775"
                           z3="7.76686"
                           zFract="0.35025026"/>
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                           y3="3.53751"
                           yFract="0.39436069"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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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                           yFract="0.99343384"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" 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 a57" order="S"/>
                     <bond atomRefs2="a38 a59" 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 a46" 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 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a74" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a78" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
                     <bond atomRefs2="a48 a78" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <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="1.03209"
                           xFract="0.06593528"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.3489"
                           zFract="0.24820285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35133"
                           xFract="0.06631662"
                           y3="2.8988"
                           yFract="0.32315746"
                           z3="5.48948"
                           zFract="0.24720063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67976"
                           xFract="0.32186884"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.50038"
                           zFract="0.24770512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94869"
                           xFract="0.31919342"
                           y3="2.86631"
                           yFract="0.31953549"
                           z3="5.70273"
                           zFract="0.24981483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24107"
                           xFract="0.14668944"
                           y3="1.25952"
                           yFract="0.14041096"
                           z3="7.43565"
                           zFract="0.34201768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50592"
                           xFract="0.14449813"
                           y3="3.50074"
                           yFract="0.39026158"
                           z3="7.80881"
                           zFract="0.3522192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79459"
                           xFract="0.39299337"
                           y3="1.26908"
                           yFract="0.14147671"
                           z3="7.76707"
                           zFract="0.35025982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12199"
                           xFract="0.39535465"
                           y3="3.5372"
                           yFract="0.39432613"
                           z3="8.02148"
                           zFract="0.35463691"/>
                     <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="3.63318"
                           xFract="0.06860514"
                           y3="5.08894"
                           yFract="0.5673137"
                           z3="5.66222"
                           zFract="0.24798868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91399"
                           xFract="0.06664329"
                           y3="7.35381"
                           yFract="0.81980081"
                           z3="5.82354"
                           zFract="0.24811648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2511"
                           xFract="0.32185118"
                           y3="5.08559"
                           yFract="0.56694024"
                           z3="5.82426"
                           zFract="0.24808035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51519"
                           xFract="0.31915327"
                           y3="7.33461"
                           yFract="0.8176604"
                           z3="6.0085"
                           zFract="0.24936354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85684"
                           xFract="0.14931898"
                           y3="5.76551"
                           yFract="0.64273754"
                           z3="7.80707"
                           zFract="0.34445665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10185"
                           xFract="0.14303802"
                           y3="8.04584"
                           yFract="0.89694813"
                           z3="7.99609"
                           zFract="0.34596797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38394"
                           xFract="0.39139589"
                           y3="5.8052"
                           yFract="0.64716217"
                           z3="8.10052"
                           zFract="0.35093443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67437"
                           xFract="0.39181053"
                           y3="8.04402"
                           yFract="0.89674524"
                           z3="8.14581"
                           zFract="0.34560721"/>
                     <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="6.2483"
                           xFract="0.56976628"
                           y3="0.61628"
                           yFract="0.06870273"
                           z3="5.76407"
                           zFract="0.25271474"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52076"
                           xFract="0.56986269"
                           y3="2.82955"
                           yFract="0.31543749"
                           z3="5.90507"
                           zFract="0.25199473"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80245"
                           xFract="0.81587679"
                           y3="0.63042"
                           yFract="0.07027906"
                           z3="5.89501"
                           zFract="0.25149486"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09552"
                           xFract="0.81656662"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="6.00915"
                           zFract="0.24940687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39913"
                           xFract="0.6452187"
                           y3="1.26082"
                           yFract="0.14055588"
                           z3="8.08669"
                           zFract="0.35782813"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66246"
                           xFract="0.64095909"
                           y3="3.53664"
                           yFract="0.3942637"
                           z3="8.18599"
                           zFract="0.35506386"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99246"
                           xFract="0.89566017"
                           y3="1.26517"
                           yFract="0.14104082"
                           z3="8.08269"
                           zFract="0.35014919"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27683"
                           xFract="0.89426457"
                           y3="3.52604"
                           yFract="0.39308201"
                           z3="8.25451"
                           zFract="0.35076846"/>
                     <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="8.79971"
                           xFract="0.56763774"
                           y3="5.09592"
                           yFract="0.56809182"
                           z3="6.00679"
                           zFract="0.24931527"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1235"
                           xFract="0.57015428"
                           y3="7.35496"
                           yFract="0.81992901"
                           z3="6.17703"
                           zFract="0.24974936"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3905"
                           xFract="0.81769597"
                           y3="5.10275"
                           yFract="0.56885323"
                           z3="6.1697"
                           zFract="0.24950925"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66143"
                           xFract="0.81665657"
                           y3="7.33381"
                           yFract="0.81757121"
                           z3="6.33401"
                           zFract="0.249863"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97585"
                           xFract="0.64206771"
                           y3="5.80293"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.155">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.03189"
                           xFract="0.06592816"
                           y3="0.60901"
                           yFract="0.06789227"
                           z3="5.34888"
                           zFract="0.24820286"/>
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                           id="a10"
                           x3="2.35127"
                           xFract="0.06631804"
                           y3="2.89867"
                           yFract="0.32314297"
                           z3="5.48933"
                           zFract="0.24719394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67977"
                           xFract="0.32186925"
                           y3="0.60928"
                           yFract="0.06792237"
                           z3="5.50069"
                           zFract="0.2477197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94872"
                           xFract="0.31920742"
                           y3="2.86611"
                           yFract="0.31951319"
                           z3="5.70256"
                           zFract="0.24980706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24153"
                           xFract="0.14673945"
                           y3="1.25942"
                           yFract="0.14039981"
                           z3="7.43551"
                           zFract="0.34200992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50622"
                           xFract="0.14454767"
                           y3="3.50037"
                           yFract="0.39022033"
                           z3="7.80842"
                           zFract="0.35220056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79461"
                           xFract="0.39298698"
                           y3="1.26923"
                           yFract="0.14149343"
                           z3="7.76725"
                           zFract="0.350268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12195"
                           xFract="0.39536633"
                           y3="3.53692"
                           yFract="0.39429491"
                           z3="8.02154"
                           zFract="0.35464032"/>
                     <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"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06861359"
                           y3="5.08884"
                           yFract="0.56730255"
                           z3="5.66207"
                           zFract="0.24798169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91414"
                           xFract="0.06666945"
                           y3="7.3536"
                           yFract="0.8197774"
                           z3="5.8235"
                           zFract="0.24811451"/>
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                           id="a27"
                           x3="6.25111"
                           xFract="0.3218577"
                           y3="5.08549"
                           yFract="0.56692909"
                           z3="5.82412"
                           zFract="0.24807389"/>
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                           xFract="0.31915172"
                           y3="7.33469"
                           yFract="0.81766932"
                           z3="6.00859"
                           zFract="0.24936756"/>
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                           xFract="0.14932484"
                           y3="5.76577"
                           yFract="0.64276653"
                           z3="7.80673"
                           zFract="0.34443957"/>
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                           x3="6.10183"
                           xFract="0.14304775"
                           y3="8.04563"
                           yFract="0.89692472"
                           z3="7.99608"
                           zFract="0.3459679"/>
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                           xFract="0.39144774"
                           y3="5.80498"
                           yFract="0.64713765"
                           z3="8.09999"
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                           xFract="0.39183038"
                           y3="8.04415"
                           yFract="0.89675973"
                           z3="8.1454"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.24788"
                           xFract="0.56972624"
                           y3="0.61627"
                           yFract="0.06870162"
                           z3="5.76401"
                           zFract="0.25271314"/>
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                           id="a42"
                           x3="7.52056"
                           xFract="0.56986168"
                           y3="2.82922"
                           yFract="0.3154007"
                           z3="5.90529"
                           zFract="0.25200623"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80247"
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                     <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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <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="1.03191"
                           xFract="0.06592399"
                           y3="0.60912"
                           yFract="0.06790454"
                           z3="5.34897"
                           zFract="0.24820686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35121"
                           xFract="0.06631724"
                           y3="2.89858"
                           yFract="0.32313294"
                           z3="5.48922"
                           zFract="0.24718908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67975"
                           xFract="0.32186843"
                           y3="0.60926"
                           yFract="0.06792014"
                           z3="5.50069"
                           zFract="0.24771979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94871"
                           xFract="0.31920979"
                           y3="2.86605"
                           yFract="0.3195065"
                           z3="5.70242"
                           zFract="0.24980059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24134"
                           xFract="0.14671498"
                           y3="1.25953"
                           yFract="0.14041207"
                           z3="7.43572"
                           zFract="0.34202018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50627"
                           xFract="0.14456583"
                           y3="3.50013"
                           yFract="0.39019357"
                           z3="7.80805"
                           zFract="0.35218337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79477"
                           xFract="0.39300022"
                           y3="1.26927"
                           yFract="0.14149789"
                           z3="7.76741"
                           zFract="0.35027501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12204"
                           xFract="0.39538391"
                           y3="3.53676"
                           yFract="0.39427708"
                           z3="8.02152"
                           zFract="0.35463938"/>
                     <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="3.63311"
                           xFract="0.0686117"
                           y3="5.0887"
                           yFract="0.56728694"
                           z3="5.66198"
                           zFract="0.24797797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9141"
                           xFract="0.06666669"
                           y3="7.35358"
                           yFract="0.81977517"
                           z3="5.82342"
                           zFract="0.24811088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25121"
                           xFract="0.32187403"
                           y3="5.08537"
                           yFract="0.56691571"
                           z3="5.8240"
                           zFract="0.24806814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51523"
                           xFract="0.3191538"
                           y3="7.33467"
                           yFract="0.81766709"
                           z3="6.00856"
                           zFract="0.24936615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85709"
                           xFract="0.14932815"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="7.80676"
                           zFract="0.34444086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10199"
                           xFract="0.14308154"
                           y3="8.0453"
                           yFract="0.89688793"
                           z3="7.99633"
                           zFract="0.34597978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38454"
                           xFract="0.39145777"
                           y3="5.80513"
                           yFract="0.64715437"
                           z3="8.09965"
                           zFract="0.35089179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67468"
                           xFract="0.39183606"
                           y3="8.0441"
                           yFract="0.89675416"
                           z3="8.1454"
                           zFract="0.34558685"/>
                     <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="6.24787"
                           xFract="0.56972749"
                           y3="0.61623"
                           yFract="0.06869716"
                           z3="5.76398"
                           zFract="0.25271182"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52048"
                           xFract="0.56986005"
                           y3="2.82911"
                           yFract="0.31538844"
                           z3="5.90543"
                           zFract="0.25201324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80245"
                           xFract="0.81588567"
                           y3="0.63026"
                           yFract="0.07026122"
                           z3="5.89508"
                           zFract="0.25149843"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09523"
                           xFract="0.81655802"
                           y3="2.86853"
                           yFract="0.31978297"
                           z3="6.00903"
                           zFract="0.24940263"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39925"
                           xFract="0.64524474"
                           y3="1.26056"
                           yFract="0.1405269"
                           z3="8.08701"
                           zFract="0.35784331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66303"
                           xFract="0.64102085"
                           y3="3.53652"
                           yFract="0.39425032"
                           z3="8.1857"
                           zFract="0.35504875"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99258"
                           xFract="0.89567955"
                           y3="1.26503"
                           yFract="0.14102521"
                           z3="8.08246"
                           zFract="0.35013823"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27664"
                           xFract="0.89424898"
                           y3="3.52599"
                           yFract="0.39307644"
                           z3="8.25368"
                           zFract="0.35072996"/>
                     <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="8.79982"
                           xFract="0.56764948"
                           y3="5.0959"
                           yFract="0.56808959"
                           z3="6.00687"
                           zFract="0.24931876"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12359"
                           xFract="0.57016964"
                           y3="7.35484"
                           yFract="0.81991563"
                           z3="6.17704"
                           zFract="0.24974977"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39032"
                           xFract="0.81769134"
                           y3="5.10252"
                           yFract="0.56882759"
                           z3="6.16982"
                           zFract="0.24951581"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66159"
                           xFract="0.81668592"
                           y3="7.33356"
                           yFract="0.81754334"
                           z3="6.33451"
                           zFract="0.24988653"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97658"
                           xFract="0.64216604"
                           y3="5.80243"
                           yFract="0.64685337"
                           z3="8.17918"
                           zFract="0.34716675"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24455"
                           xFract="0.64284686"
                           y3="7.99736"
                           yFract="0.89154359"
                           z3="8.45118"
                           zFract="0.35266692"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55574"
                           xFract="0.8949678"
                           y3="5.73961"
                           yFract="0.63985022"
                           z3="8.36008"
                           zFract="0.34835883"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86554"
                           xFract="0.89512522"
                           y3="8.01678"
                           yFract="0.89370853"
                           z3="8.51607"
                           zFract="0.34813112"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.68116"
                           xFract="0.44175506"
                           y3="1.93426"
                           yFract="0.2156308"
                           z3="9.82585"
                           zFract="0.44366132"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.92539"
                           xFract="0.18861192"
                           y3="6.91798"
                           yFract="0.77121459"
                           z3="9.96239"
                           zFract="0.44107103"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.96254"
                           xFract="0.75623043"
                           y3="1.9832"
                           yFract="0.22108662"
                           z3="10.06895"
                           zFract="0.44557319"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="2.09525"
                           xFract="0.15186144"
                           y3="0.91255"
                           yFract="0.10173083"
                           z3="11.57639"
                           zFract="0.53825212"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.35556"
                           xFract="0.51193467"
                           y3="7.0666"
                           yFract="0.78778271"
                           z3="10.10046"
                           zFract="0.43743497"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.52939"
                           xFract="0.76316147"
                           y3="8.0673"
                           yFract="0.89934049"
                           z3="10.43074"
                           zFract="0.44217813"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.36902"
                           xFract="0.95612041"
                           y3="4.31335"
                           yFract="0.48085113"
                           z3="10.27863"
                           zFract="0.44173847"/>
                     <atom elementType="H"
                           id="a72"
                           x3="4.75779"
                           xFract="0.22002291"
                           y3="4.31986"
                           yFract="0.48157686"
                           z3="8.62168"
                           zFract="0.38556538"/>
                     <atom elementType="H"
                           id="a73"
                           x3="7.35449"
                           xFract="0.46999382"
                           y3="4.33855"
                           yFract="0.48366041"
                           z3="8.91961"
                           zFract="0.39208863"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.93246"
                           xFract="0.71977683"
                           y3="4.32802"
                           yFract="0.48248653"
                           z3="8.91819"
                           zFract="0.3846005"/>
                     <atom elementType="H"
                           id="a75"
                           x3="13.87972"
                           xFract="0.98399741"
                           y3="6.44106"
                           yFract="0.71804768"
                           z3="9.07846"
                           zFract="0.37723829"/>
                     <atom elementType="H"
                           id="a76"
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                           xFract="0.22309353"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a74" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <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="1.03211"
                           xFract="0.06592666"
                           y3="0.60942"
                           yFract="0.06793798"
                           z3="5.3493"
                           zFract="0.24822134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35107"
                           xFract="0.06632425"
                           y3="2.89821"
                           yFract="0.32309169"
                           z3="5.48883"
                           zFract="0.24717172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67966"
                           xFract="0.3218625"
                           y3="0.60921"
                           yFract="0.06791457"
                           z3="5.5006"
                           zFract="0.24771589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94863"
                           xFract="0.3192115"
                           y3="2.86588"
                           yFract="0.31948755"
                           z3="5.70199"
                           zFract="0.24978083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24085"
                           xFract="0.14666984"
                           y3="1.25949"
                           yFract="0.14040761"
                           z3="7.43623"
                           zFract="0.34204571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50623"
                           xFract="0.14459695"
                           y3="3.4995"
                           yFract="0.39012334"
                           z3="7.80693"
                           zFract="0.35213173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79526"
                           xFract="0.39305259"
                           y3="1.26918"
                           yFract="0.14148785"
                           z3="7.76789"
                           zFract="0.35029638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12251"
                           xFract="0.395451"
                           y3="3.53637"
                           yFract="0.3942336"
                           z3="8.02151"
                           zFract="0.35463821"/>
                     <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="3.63278"
                           xFract="0.06860368"
                           y3="5.08827"
                           yFract="0.567239"
                           z3="5.66176"
                           zFract="0.24796926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91398"
                           xFract="0.06665454"
                           y3="7.35359"
                           yFract="0.81977628"
                           z3="5.82313"
                           zFract="0.24809754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25149"
                           xFract="0.32192387"
                           y3="5.08496"
                           yFract="0.56687001"
                           z3="5.82369"
                           zFract="0.24805341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5152"
                           xFract="0.31915534"
                           y3="7.33459"
                           yFract="0.81765817"
                           z3="6.00829"
                           zFract="0.24935364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85735"
                           xFract="0.14936717"
                           y3="5.76553"
                           yFract="0.64273977"
                           z3="7.8068"
                           zFract="0.34444241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10264"
                           xFract="0.14319213"
                           y3="8.04444"
                           yFract="0.89679206"
                           z3="7.99691"
                           zFract="0.34600669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3851"
                           xFract="0.39149469"
                           y3="5.80544"
                           yFract="0.64718893"
                           z3="8.09874"
                           zFract="0.35084675"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6748"
                           xFract="0.39185932"
                           y3="8.04389"
                           yFract="0.89673075"
                           z3="8.14563"
                           zFract="0.3455977"/>
                     <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="6.24805"
                           xFract="0.56975433"
                           y3="0.61606"
                           yFract="0.06867821"
                           z3="5.76389"
                           zFract="0.25270734"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52032"
                           xFract="0.5698618"
                           y3="2.8288"
                           yFract="0.31535388"
                           z3="5.9057"
                           zFract="0.25202695"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8023"
                           xFract="0.81590005"
                           y3="0.62974"
                           yFract="0.07020325"
                           z3="5.89526"
                           zFract="0.25150822"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09504"
                           xFract="0.81656742"
                           y3="2.86803"
                           yFract="0.31972723"
                           z3="6.00849"
                           zFract="0.24937856"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39962"
                           xFract="0.64530938"
                           y3="1.26004"
                           yFract="0.14046893"
                           z3="8.08708"
                           zFract="0.35784641"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66308"
                           xFract="0.64102235"
                           y3="3.53658"
                           yFract="0.39425701"
                           z3="8.18536"
                           zFract="0.35503247"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9929"
                           xFract="0.89575546"
                           y3="1.26422"
                           yFract="0.14093491"
                           z3="8.08166"
                           zFract="0.35010094"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2768"
                           xFract="0.89429777"
                           y3="3.52539"
                           yFract="0.39300955"
                           z3="8.25264"
                           zFract="0.35068146"/>
                     <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="8.79992"
                           xFract="0.56767803"
                           y3="5.09556"
                           yFract="0.56805169"
                           z3="6.00696"
                           zFract="0.24932328"/>
                     <atom elementType="Cu"
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                           z3="7.9969"
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                     <bond atomRefs2="a68 a77" order="S"/>
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                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.160">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03228"
                           xFract="0.06594365"
                           y3="0.60941"
                           yFract="0.06793687"
                           z3="5.34942"
                           zFract="0.24822652"/>
                     <atom elementType="Cu"
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                           x3="2.35106"
                           xFract="0.06633217"
                           y3="2.89805"
                           yFract="0.32307385"
                           z3="5.48873"
                           zFract="0.2471673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67962"
                           xFract="0.32185975"
                           y3="0.60919"
                           yFract="0.06791234"
                           z3="5.50057"
                           zFract="0.24771462"/>
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                           id="a12"
                           x3="4.94858"
                           xFract="0.31920833"
                           y3="2.86585"
                           yFract="0.31948421"
                           z3="5.70194"
                           zFract="0.24977866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24098"
                           xFract="0.14670684"
                           y3="1.25905"
                           yFract="0.14035856"
                           z3="7.43616"
                           zFract="0.34204277"/>
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                           x3="3.50599"
                           xFract="0.14457153"
                           y3="3.49954"
                           yFract="0.3901278"
                           z3="7.80677"
                           zFract="0.35212481"/>
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                           id="a15"
                           x3="4.79537"
                           xFract="0.39307433"
                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.76796"
                           zFract="0.3502997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12277"
                           xFract="0.39547391"
                           y3="3.53641"
                           yFract="0.39423806"
                           z3="8.0215"
                           zFract="0.35463692"/>
                     <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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06860481"
                           y3="5.08818"
                           yFract="0.56722897"
                           z3="5.66179"
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                           xFract="0.06665258"
                           y3="7.35366"
                           yFract="0.81978409"
                           z3="5.82308"
                           zFract="0.24809501"/>
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                           xFract="0.32192817"
                           y3="5.0849"
                           yFract="0.56686332"
                           z3="5.82375"
                           zFract="0.24805631"/>
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                           xFract="0.31915121"
                           y3="7.33456"
                           yFract="0.81765482"
                           z3="6.0081"
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                           xFract="0.14940122"
                           y3="5.76523"
                           yFract="0.64270633"
                           z3="7.80671"
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                           y3="8.04446"
                           yFract="0.89679429"
                           z3="7.99676"
                           zFract="0.3459988"/>
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                           xFract="0.39150689"
                           y3="5.80529"
                           yFract="0.6471722"
                           z3="8.0987"
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                           xFract="0.39186845"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.14587"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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                           id="a40"
                           x3="12.81986"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 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 a74" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                     <bond atomRefs2="a68 a77" order="S"/>
                  </bondArray>
                  <formula concise="H7Cl7Cu64">
                     <atomArray count="7 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="78">-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="78">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="78">0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="78">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-121.57539442</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-121.53834334</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-121.56304406</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3870</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4804380E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.03228"
                        xFract="0.06594365"
                        y3="0.60941"
                        yFract="0.06793687"
                        z3="5.34942"
                        zFract="0.24822652"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35106"
                        xFract="0.06633217"
                        y3="2.89805"
                        yFract="0.32307385"
                        z3="5.48873"
                        zFract="0.2471673"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.67962"
                        xFract="0.32185975"
                        y3="0.60919"
                        yFract="0.06791234"
                        z3="5.50057"
                        zFract="0.24771462"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94858"
                        xFract="0.31920833"
                        y3="2.86585"
                        yFract="0.31948421"
                        z3="5.70194"
                        zFract="0.24977866"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24098"
                        xFract="0.14670684"
                        y3="1.25905"
                        yFract="0.14035856"
                        z3="7.43616"
                        zFract="0.34204277"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50599"
                        xFract="0.14457153"
                        y3="3.49954"
                        yFract="0.3901278"
                        z3="7.80677"
                        zFract="0.35212481"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79537"
                        xFract="0.39307433"
                        y3="1.26898"
                        yFract="0.14146556"
                        z3="7.76796"
                        zFract="0.3502997"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12277"
                        xFract="0.39547391"
                        y3="3.53641"
                        yFract="0.39423806"
                        z3="8.0215"
                        zFract="0.35463692"/>
                  <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="3.63274"
                        xFract="0.06860481"
                        y3="5.08818"
                        yFract="0.56722897"
                        z3="5.66179"
                        zFract="0.24797094"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9140"
                        xFract="0.06665258"
                        y3="7.35366"
                        yFract="0.81978409"
                        z3="5.82308"
                        zFract="0.24809501"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2515"
                        xFract="0.32192817"
                        y3="5.0849"
                        yFract="0.56686332"
                        z3="5.82375"
                        zFract="0.24805631"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51514"
                        xFract="0.31915121"
                        y3="7.33456"
                        yFract="0.81765482"
                        z3="6.0081"
                        zFract="0.2493449"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.85753"
                        xFract="0.14940122"
                        y3="5.76523"
                        yFract="0.64270633"
                        z3="7.80671"
                        zFract="0.34443815"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10291"
                        xFract="0.14321712"
                        y3="8.04446"
                        yFract="0.89679429"
                        z3="7.99676"
                        zFract="0.3459988"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38514"
                        xFract="0.39150689"
                        y3="5.80529"
                        yFract="0.6471722"
                        z3="8.0987"
                        zFract="0.350845"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67486"
                        xFract="0.39186845"
                        y3="8.04383"
                        yFract="0.89672406"
                        z3="8.14587"
                        zFract="0.34560894"/>
                  <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="6.24827"
                        xFract="0.56977838"
                        y3="0.61601"
                        yFract="0.06867263"
                        z3="5.76392"
                        zFract="0.2527082"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52043"
                        xFract="0.5698741"
                        y3="2.82877"
                        yFract="0.31535054"
                        z3="5.90557"
                        zFract="0.25202056"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80219"
                        xFract="0.81589552"
                        y3="0.62963"
                        yFract="0.07019099"
                        z3="5.89513"
                        zFract="0.25150259"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09505"
                        xFract="0.81657172"
                        y3="2.86797"
                        yFract="0.31972054"
                        z3="6.00823"
                        zFract="0.24936637"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39982"
                        xFract="0.64533427"
                        y3="1.25994"
                        yFract="0.14045778"
                        z3="8.08714"
                        zFract="0.35784883"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.66275"
                        xFract="0.64100378"
                        y3="3.53634"
                        yFract="0.39423025"
                        z3="8.18532"
                        zFract="0.35503194"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99291"
                        xFract="0.89576753"
                        y3="1.26402"
                        yFract="0.14091262"
                        z3="8.08162"
                        zFract="0.35009936"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27708"
                        xFract="0.89433372"
                        y3="3.52523"
                        yFract="0.39299171"
                        z3="8.25254"
                        zFract="0.35067621"/>
                  <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="8.79997"
                        xFract="0.56769286"
                        y3="5.09538"
                        yFract="0.56803162"
                        z3="6.00683"
                        zFract="0.24931731"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.12328"
                        xFract="0.57015244"
                        y3="7.35461"
                        yFract="0.81988999"
                        z3="6.17634"
                        zFract="0.24971805"/>
                  <atom elementType="Cu"
                        id="a59"
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         </module>
      </module>
   </module>
</module>
