<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-17T12:02:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06348785"
                        xFract="0.0687031"
                        y3="0.61404235"
                        yFract="0.06845328"
                        z3="5.34778061"
                        zFract="0.24805144"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35066025"
                        xFract="0.06894081"
                        y3="2.85037799"
                        yFract="0.31775939"
                        z3="5.50632003"
                        zFract="0.24807743"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64404067"
                        xFract="0.31807969"
                        y3="0.61532707"
                        yFract="0.0685965"
                        z3="5.50571182"
                        zFract="0.24804947"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95199776"
                        xFract="0.31966204"
                        y3="2.86362901"
                        yFract="0.31923661"
                        z3="5.69835735"
                        zFract="0.24960359"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22455225"
                        xFract="0.14369732"
                        y3="1.28464888"
                        yFract="0.14321232"
                        z3="7.54193143"
                        zFract="0.3470345"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50023325"
                        xFract="0.14258602"
                        y3="3.525274"
                        yFract="0.39299662"
                        z3="7.6951918"
                        zFract="0.34683758"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80358304"
                        xFract="0.39357405"
                        y3="1.27427767"
                        yFract="0.14205614"
                        z3="7.69492158"
                        zFract="0.34682342"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06578955"
                        xFract="0.39152047"
                        y3="3.50841587"
                        yFract="0.39111728"
                        z3="7.8995473"
                        zFract="0.34909807"/>
                  <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="3.63828279"
                        xFract="0.06883567"
                        y3="5.09367122"
                        yFract="0.56784113"
                        z3="5.67259013"
                        zFract="0.248455"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92716416"
                        xFract="0.06873115"
                        y3="7.33914457"
                        yFract="0.81816591"
                        z3="5.83002205"
                        zFract="0.24840858"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23266139"
                        xFract="0.31971028"
                        y3="5.09204662"
                        yFract="0.56766002"
                        z3="5.84807452"
                        zFract="0.24924562"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5107898"
                        xFract="0.31942822"
                        y3="7.32199912"
                        yFract="0.81625454"
                        z3="6.01147236"
                        zFract="0.24953744"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77814625"
                        xFract="0.14061446"
                        y3="5.78527591"
                        yFract="0.64494104"
                        z3="7.83725614"
                        zFract="0.34607397"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08264441"
                        xFract="0.14217753"
                        y3="8.027904"
                        yFract="0.89494863"
                        z3="8.01084431"
                        zFract="0.346749"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38884059"
                        xFract="0.39137263"
                        y3="5.81414941"
                        yFract="0.64815985"
                        z3="8.06001124"
                        zFract="0.34899537"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68449007"
                        xFract="0.39349189"
                        y3="8.03135853"
                        yFract="0.89533374"
                        z3="8.17064838"
                        zFract="0.34677027"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.23098511"
                        xFract="0.56825177"
                        y3="0.61341273"
                        yFract="0.06838309"
                        z3="5.67244968"
                        zFract="0.24844963"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52210252"
                        xFract="0.5680615"
                        y3="2.86432259"
                        yFract="0.31931393"
                        z3="5.84880142"
                        zFract="0.24927974"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81990029"
                        xFract="0.81852257"
                        y3="0.61315116"
                        yFract="0.06835393"
                        z3="5.83031551"
                        zFract="0.24842303"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09179885"
                        xFract="0.81654482"
                        y3="2.86279505"
                        yFract="0.31914364"
                        z3="6.01167364"
                        zFract="0.24954676"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39911407"
                        xFract="0.6454284"
                        y3="1.25701606"
                        yFract="0.14013182"
                        z3="7.8380462"
                        zFract="0.34611108"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72405608"
                        xFract="0.64852737"
                        y3="3.50757294"
                        yFract="0.39102331"
                        z3="8.06026009"
                        zFract="0.34900656"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99276603"
                        xFract="0.89531211"
                        y3="1.27197061"
                        yFract="0.14179895"
                        z3="8.01172977"
                        zFract="0.3467912"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2919885"
                        xFract="0.89576623"
                        y3="3.52538505"
                        yFract="0.393009"
                        z3="8.1717677"
                        zFract="0.34682455"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80116862"
                        xFract="0.56798867"
                        y3="5.09213955"
                        yFract="0.56767038"
                        z3="6.00525603"
                        zFract="0.24924505"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09504726"
                        xFract="0.56823615"
                        y3="7.33997297"
                        yFract="0.81825826"
                        z3="6.14709675"
                        zFract="0.24844515"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39497108"
                        xFract="0.81861521"
                        y3="5.09397926"
                        yFract="0.56787547"
                        z3="6.1473525"
                        zFract="0.24845732"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68203554"
                        xFract="0.81844391"
                        y3="7.33749243"
                        yFract="0.81798173"
                        z3="6.30955803"
                        zFract="0.24864449"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.00569284"
                        xFract="0.64574827"
                        y3="5.78859903"
                        yFract="0.6453115"
                        z3="8.15879972"
                        zFract="0.34614492"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26330702"
                        xFract="0.64378657"
                        y3="8.01308866"
                        yFract="0.89329702"
                        z3="8.33979459"
                        zFract="0.34733475"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56182442"
                        xFract="0.89392446"
                        y3="5.76898973"
                        yFract="0.64312546"
                        z3="8.34051219"
                        zFract="0.34736959"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84726054"
                        xFract="0.89364549"
                        y3="8.01160732"
                        yFract="0.89313188"
                        z3="8.49593475"
                        zFract="0.34724314"/>
                  <atom elementType="I"
                        id="a65"
                        x3="7.26008726"
                        xFract="0.46849747"
                        y3="4.20116678"
                        yFract="0.46834497"
                        z3="10.243261"
                        zFract="0.45500008"/>
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                        yFract="0.45989684"
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a7 a41" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                        x3="9.99276603"
                        xFract="0.89531211"
                        y3="1.27197061"
                        yFract="0.14179895"
                        z3="8.01172977"
                        zFract="0.3467912"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2919885"
                        xFract="0.89576623"
                        y3="3.52538505"
                        yFract="0.393009"
                        z3="8.1717677"
                        zFract="0.34682455"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80116862"
                        xFract="0.56798867"
                        y3="5.09213955"
                        yFract="0.56767038"
                        z3="6.00525603"
                        zFract="0.24924505"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09504726"
                        xFract="0.56823615"
                        y3="7.33997297"
                        yFract="0.81825826"
                        z3="6.14709675"
                        zFract="0.24844515"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39497108"
                        xFract="0.81861521"
                        y3="5.09397926"
                        yFract="0.56787547"
                        z3="6.1473525"
                        zFract="0.24845732"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68203554"
                        xFract="0.81844391"
                        y3="7.33749243"
                        yFract="0.81798173"
                        z3="6.30955803"
                        zFract="0.24864449"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.00569284"
                        xFract="0.64574827"
                        y3="5.78859903"
                        yFract="0.6453115"
                        z3="8.15879972"
                        zFract="0.34614492"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26330702"
                        xFract="0.64378657"
                        y3="8.01308866"
                        yFract="0.89329702"
                        z3="8.33979459"
                        zFract="0.34733475"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56182442"
                        xFract="0.89392446"
                        y3="5.76898973"
                        yFract="0.64312546"
                        z3="8.34051219"
                        zFract="0.34736959"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84726054"
                        xFract="0.89364549"
                        y3="8.01160732"
                        yFract="0.89313188"
                        z3="8.49593475"
                        zFract="0.34724314"/>
                  <atom elementType="I"
                        id="a65"
                        x3="7.26008726"
                        xFract="0.46849747"
                        y3="4.20116678"
                        yFract="0.46834497"
                        z3="10.243261"
                        zFract="0.45500008"/>
                  <atom elementType="H"
                        id="a66"
                        x3="9.9919885"
                        xFract="0.73678367"
                        y3="4.12538505"
                        yFract="0.45989684"
                        z3="9.1717677"
                        zFract="0.39672324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 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="a38 a49" 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 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" 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 a57" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="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 a66" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" 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 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 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HCu64I">
                  <atomArray count="1 64 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</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">712.0000</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 I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                           z3="1.43209"
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                           z3="1.43209"
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                           z3="1.59037"
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                           y3="2.18366"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
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                           z3="3.64797"
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                           z3="3.64797"
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                           y3="4.42622"
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                           z3="3.80624"
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                           z3="5.34778"
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                           y3="2.85038"
                           yFract="0.31775961"
                           z3="5.50632"
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                           y3="0.61533"
                           yFract="0.06859683"
                           z3="5.50571"
                           zFract="0.24804938"/>
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                           y3="2.86363"
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                           z3="5.69836"
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                           y3="1.28465"
                           yFract="0.14321244"
                           z3="7.54193"
                           zFract="0.34703444"/>
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                           y3="3.52527"
                           yFract="0.39299617"
                           z3="7.69519"
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                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.69492"
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                           z3="7.89955"
                           zFract="0.34909819"/>
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                           z3="1.59037"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           z3="3.80624"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a55" 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 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06319"
                           xFract="0.06866278"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.34892"
                           zFract="0.24810567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34973"
                           xFract="0.06882357"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="5.50808"
                           zFract="0.24816227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64417"
                           xFract="0.3181048"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50644"
                           zFract="0.24808381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69894"
                           zFract="0.24963074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22424"
                           xFract="0.14372094"
                           y3="1.28368"
                           yFract="0.14310431"
                           z3="7.54053"
                           zFract="0.34697094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50076"
                           xFract="0.14254109"
                           y3="3.5270"
                           yFract="0.39318903"
                           z3="7.69252"
                           zFract="0.3467072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80421"
                           xFract="0.39353401"
                           y3="1.27609"
                           yFract="0.14225818"
                           z3="7.69182"
                           zFract="0.34667235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06608"
                           xFract="0.39155276"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90072"
                           zFract="0.34915265"/>
                     <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="3.63786"
                           xFract="0.06881097"
                           y3="5.09338"
                           yFract="0.56780867"
                           z3="5.67374"
                           zFract="0.24851092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92709"
                           xFract="0.06871702"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="5.83116"
                           zFract="0.24846224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2325"
                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84886"
                           zFract="0.24928312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51067"
                           xFract="0.31941604"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01225"
                           zFract="0.24957443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77778"
                           xFract="0.14059438"
                           y3="5.7850"
                           yFract="0.64491028"
                           z3="7.83851"
                           zFract="0.34613461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08507"
                           xFract="0.14247108"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.01007"
                           zFract="0.34670727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38811"
                           xFract="0.39127588"
                           y3="5.81462"
                           yFract="0.64821231"
                           z3="8.06083"
                           zFract="0.3490353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68192"
                           xFract="0.39329057"
                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.16787"
                           zFract="0.3466481"/>
                     <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="6.23085"
                           xFract="0.56823886"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67331"
                           zFract="0.24849059"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52267"
                           xFract="0.5681115"
                           y3="2.86441"
                           yFract="0.31932367"
                           z3="5.85042"
                           zFract="0.24935427"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81987"
                           xFract="0.81851637"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.83112"
                           zFract="0.24846095"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09167"
                           xFract="0.81657485"
                           y3="2.86203"
                           yFract="0.31905835"
                           z3="6.01102"
                           zFract="0.24951759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39359"
                           xFract="0.64473038"
                           y3="1.25997"
                           yFract="0.14046112"
                           z3="7.83341"
                           zFract="0.34590349"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72501"
                           xFract="0.64859864"
                           y3="3.50795"
                           yFract="0.39106534"
                           z3="8.06314"
                           zFract="0.34913896"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00365"
                           xFract="0.89580782"
                           y3="1.28199"
                           yFract="0.14291591"
                           z3="7.99695"
                           zFract="0.3460462"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29014"
                           xFract="0.89553896"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.17546"
                           zFract="0.34700251"/>
                     <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="8.8009"
                           xFract="0.56794991"
                           y3="5.09237"
                           yFract="0.56769607"
                           z3="6.00502"
                           zFract="0.24923431"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0950"
                           xFract="0.56827062"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="6.1486"
                           zFract="0.24851734"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39543"
                           xFract="0.81863898"
                           y3="5.09435"
                           yFract="0.5679168"
                           z3="6.14653"
                           zFract="0.2484166"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68195"
                           xFract="0.81843078"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="6.31117"
                           zFract="0.24872059"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00553"
                           xFract="0.6458863"
                           y3="5.78583"
                           yFract="0.64500281"
                           z3="8.16103"
                           zFract="0.34625517"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26715"
                           xFract="0.64412743"
                           y3="8.01364"
                           yFract="0.89335848"
                           z3="8.33269"
                           zFract="0.34698776"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56319"
                           xFract="0.89403757"
                           y3="5.76933"
                           yFract="0.64316339"
                           z3="8.33984"
                           zFract="0.34733339"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84253"
                           xFract="0.89392052"
                           y3="7.99842"
                           yFract="0.89166176"
                           z3="8.48061"
                           zFract="0.34655626"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.25533"
                           xFract="0.46802633"
                           y3="4.20137"
                           yFract="0.46836762"
                           z3="10.24618"
                           zFract="0.4551511"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.99592"
                           xFract="0.73711345"
                           y3="4.12629"
                           yFract="0.45999773"
                           z3="9.16726"
                           zFract="0.39649785"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
                           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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           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="1.06319"
                           xFract="0.06866278"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.34892"
                           zFract="0.24810567"/>
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                           xFract="0.06882357"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="5.50808"
                           zFract="0.24816227"/>
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                           x3="3.64417"
                           xFract="0.3181048"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50644"
                           zFract="0.24808381"/>
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                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69894"
                           zFract="0.24963074"/>
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                           y3="1.28368"
                           yFract="0.14310431"
                           z3="7.54053"
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                           xFract="0.14254109"
                           y3="3.5270"
                           yFract="0.39318903"
                           z3="7.69252"
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                           xFract="0.39353401"
                           y3="1.27609"
                           yFract="0.14225818"
                           z3="7.69182"
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                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90072"
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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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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56780867"
                           z3="5.67374"
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                           y3="7.33927"
                           yFract="0.81817989"
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                           zFract="0.24846224"/>
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                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84886"
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                           xFract="0.31941604"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01225"
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                           y3="5.7850"
                           yFract="0.64491028"
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                           zFract="0.34613461"/>
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                           x3="6.08507"
                           xFract="0.14247108"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.01007"
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                           xFract="0.39127588"
                           y3="5.81462"
                           yFract="0.64821231"
                           z3="8.06083"
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                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.16787"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.6">
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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"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06319"
                           xFract="0.06866278"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.34892"
                           zFract="0.24810567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34973"
                           xFract="0.06882357"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="5.50808"
                           zFract="0.24816227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64417"
                           xFract="0.3181048"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50644"
                           zFract="0.24808381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69894"
                           zFract="0.24963074"/>
                     <atom elementType="Cu"
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                           x3="2.22424"
                           xFract="0.14372094"
                           y3="1.28368"
                           yFract="0.14310431"
                           z3="7.54053"
                           zFract="0.34697094"/>
                     <atom elementType="Cu"
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                           x3="3.50076"
                           xFract="0.14254054"
                           y3="3.52701"
                           yFract="0.39319015"
                           z3="7.69252"
                           zFract="0.34670719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80421"
                           xFract="0.39353401"
                           y3="1.27609"
                           yFract="0.14225818"
                           z3="7.69181"
                           zFract="0.34667187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06608"
                           xFract="0.39155276"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90072"
                           zFract="0.34915265"/>
                     <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="3.63786"
                           xFract="0.06881097"
                           y3="5.09338"
                           yFract="0.56780867"
                           z3="5.67375"
                           zFract="0.24851139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92709"
                           xFract="0.06871702"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="5.83116"
                           zFract="0.24846224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2325"
                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84886"
                           zFract="0.24928312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51067"
                           xFract="0.31941604"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01225"
                           zFract="0.24957443"/>
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                           id="a29"
                           x3="4.77778"
                           xFract="0.14059438"
                           y3="5.7850"
                           yFract="0.64491028"
                           z3="7.83851"
                           zFract="0.34613461"/>
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                           id="a30"
                           x3="6.08507"
                           xFract="0.14247108"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.01007"
                           zFract="0.34670727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38811"
                           xFract="0.39127588"
                           y3="5.81462"
                           yFract="0.64821231"
                           z3="8.06083"
                           zFract="0.3490353"/>
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                           id="a32"
                           x3="8.68192"
                           xFract="0.39329057"
                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.16786"
                           zFract="0.34664763"/>
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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"
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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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           id="a41"
                           x3="6.23085"
                           xFract="0.56823886"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67331"
                           zFract="0.24849059"/>
                     <atom elementType="Cu"
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                           x3="7.52267"
                           xFract="0.5681115"
                           y3="2.86441"
                           yFract="0.31932367"
                           z3="5.85042"
                           zFract="0.24935427"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81987"
                           xFract="0.81851637"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.83112"
                           zFract="0.24846095"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09167"
                           xFract="0.81657485"
                           y3="2.86203"
                           yFract="0.31905835"
                           z3="6.01102"
                           zFract="0.24951759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39359"
                           xFract="0.64473038"
                           y3="1.25997"
                           yFract="0.14046112"
                           z3="7.8334"
                           zFract="0.34590302"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72501"
                           xFract="0.64859864"
                           y3="3.50795"
                           yFract="0.39106534"
                           z3="8.06314"
                           zFract="0.34913896"/>
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                           x3="10.00366"
                           xFract="0.89580823"
                           y3="1.2820"
                           yFract="0.14291702"
                           z3="7.99693"
                           zFract="0.34604521"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29013"
                           xFract="0.89553799"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.17546"
                           zFract="0.34700254"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <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"/>
                     <atom elementType="Cu"
                           id="a51"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="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 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a55" 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 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <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="1.06319"
                           xFract="0.06866278"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.34893"
                           zFract="0.24810615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34973"
                           xFract="0.06882357"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="5.50809"
                           zFract="0.24816275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64417"
                           xFract="0.3181048"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50644"
                           zFract="0.24808381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69894"
                           zFract="0.24963074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22424"
                           xFract="0.14372094"
                           y3="1.28368"
                           yFract="0.14310431"
                           z3="7.54052"
                           zFract="0.34697047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50076"
                           xFract="0.14254054"
                           y3="3.52701"
                           yFract="0.39319015"
                           z3="7.69251"
                           zFract="0.34670672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80421"
                           xFract="0.39353346"
                           y3="1.2761"
                           yFract="0.14225929"
                           z3="7.6918"
                           zFract="0.34667139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06608"
                           xFract="0.39155276"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90073"
                           zFract="0.34915312"/>
                     <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="3.63786"
                           xFract="0.06881097"
                           y3="5.09338"
                           yFract="0.56780867"
                           z3="5.67375"
                           zFract="0.24851139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92709"
                           xFract="0.06871702"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="5.83116"
                           zFract="0.24846224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2325"
                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84886"
                           zFract="0.24928312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51067"
                           xFract="0.31941604"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01225"
                           zFract="0.24957443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77778"
                           xFract="0.14059438"
                           y3="5.7850"
                           yFract="0.64491028"
                           z3="7.83852"
                           zFract="0.34613508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08508"
                           xFract="0.14247205"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.01007"
                           zFract="0.34670724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3881"
                           xFract="0.39127491"
                           y3="5.81462"
                           yFract="0.64821231"
                           z3="8.06083"
                           zFract="0.34903533"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68191"
                           xFract="0.39328961"
                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.16786"
                           zFract="0.34664766"/>
                     <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="6.23084"
                           xFract="0.56823789"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67331"
                           zFract="0.24849062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52268"
                           xFract="0.56811247"
                           y3="2.86441"
                           yFract="0.31932367"
                           z3="5.85043"
                           zFract="0.24935471"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81987"
                           xFract="0.81851637"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.83112"
                           zFract="0.24846095"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09167"
                           xFract="0.81657485"
                           y3="2.86203"
                           yFract="0.31905835"
                           z3="6.01102"
                           zFract="0.24951759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39357"
                           xFract="0.64472789"
                           y3="1.25998"
                           yFract="0.14046224"
                           z3="7.83339"
                           zFract="0.34590259"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72502"
                           xFract="0.64859961"
                           y3="3.50795"
                           yFract="0.39106534"
                           z3="8.06315"
                           zFract="0.34913941"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00369"
                           xFract="0.89580946"
                           y3="1.28203"
                           yFract="0.14292037"
                           z3="7.99689"
                           zFract="0.34604319"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29013"
                           xFract="0.89553799"
                           y3="3.52626"
                           yFract="0.39310654"
                           z3="8.17547"
                           zFract="0.34700301"/>
                     <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="8.80089"
                           xFract="0.56794894"
                           y3="5.09237"
                           yFract="0.56769607"
                           z3="6.00502"
                           zFract="0.24923434"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0950"
                           xFract="0.56827062"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="6.1486"
                           zFract="0.24851734"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39543"
                           xFract="0.81863898"
                           y3="5.09435"
                           yFract="0.5679168"
                           z3="6.14652"
                           zFract="0.24841612"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68195"
                           xFract="0.81843078"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="6.31118"
                           zFract="0.24872107"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00553"
                           xFract="0.64588685"
                           y3="5.78582"
                           yFract="0.64500169"
                           z3="8.16104"
                           zFract="0.34625566"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26716"
                           xFract="0.6441284"
                           y3="8.01364"
                           yFract="0.89335848"
                           z3="8.33266"
                           zFract="0.34698632"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56319"
                           xFract="0.89403701"
                           y3="5.76934"
                           yFract="0.64316451"
                           z3="8.33984"
                           zFract="0.34733337"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84252"
                           xFract="0.89392233"
                           y3="7.99837"
                           yFract="0.89165619"
                           z3="8.48056"
                           zFract="0.34655401"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.25531"
                           xFract="0.46802439"
                           y3="4.20137"
                           yFract="0.46836762"
                           z3="10.24619"
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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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                           yFract="0.39319126"
                           z3="7.6925"
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                           yFract="0.14225929"
                           z3="7.69179"
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                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.5676604"
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06319"
                           xFract="0.06866278"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.34894"
                           zFract="0.24810662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34972"
                           xFract="0.06882204"
                           y3="2.85088"
                           yFract="0.31781535"
                           z3="5.50811"
                           zFract="0.2481637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64418"
                           xFract="0.31810577"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50645"
                           zFract="0.24808425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69895"
                           zFract="0.24963121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22424"
                           xFract="0.1437215"
                           y3="1.28367"
                           yFract="0.14310319"
                           z3="7.54051"
                           zFract="0.34697002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50077"
                           xFract="0.14254039"
                           y3="3.52703"
                           yFract="0.39319238"
                           z3="7.69248"
                           zFract="0.34670524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80422"
                           xFract="0.39353331"
                           y3="1.27612"
                           yFract="0.14226152"
                           z3="7.69177"
                           zFract="0.34666991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06608"
                           xFract="0.39155276"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90074"
                           zFract="0.34915359"/>
                     <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="3.63786"
                           xFract="0.06881097"
                           y3="5.09338"
                           yFract="0.56780867"
                           z3="5.67376"
                           zFract="0.24851187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92709"
                           xFract="0.06871702"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="5.83117"
                           zFract="0.24846271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2325"
                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84887"
                           zFract="0.24928359"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51067"
                           xFract="0.31941604"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01226"
                           zFract="0.2495749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77778"
                           xFract="0.14059438"
                           y3="5.7850"
                           yFract="0.64491028"
                           z3="7.83853"
                           zFract="0.34613555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08511"
                           xFract="0.14247551"
                           y3="8.02683"
                           yFract="0.8948289"
                           z3="8.01006"
                           zFract="0.3467067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3881"
                           xFract="0.39127435"
                           y3="5.81463"
                           yFract="0.64821343"
                           z3="8.06084"
                           zFract="0.34903578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68189"
                           xFract="0.39328823"
                           y3="8.0305"
                           yFract="0.89523803"
                           z3="8.16783"
                           zFract="0.34664632"/>
                     <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="6.23084"
                           xFract="0.56823789"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67332"
                           zFract="0.24849109"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52268"
                           xFract="0.56811191"
                           y3="2.86442"
                           yFract="0.31932479"
                           z3="5.85044"
                           zFract="0.24935517"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81987"
                           xFract="0.81851637"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.83113"
                           zFract="0.24846142"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09167"
                           xFract="0.8165754"
                           y3="2.86202"
                           yFract="0.31905724"
                           z3="6.01101"
                           zFract="0.24951714"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39351"
                           xFract="0.64472043"
                           y3="1.26001"
                           yFract="0.14046558"
                           z3="7.83334"
                           zFract="0.34590036"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72503"
                           xFract="0.64860058"
                           y3="3.50795"
                           yFract="0.39106534"
                           z3="8.06318"
                           zFract="0.34914079"/>
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                           x3="10.00382"
                           xFract="0.89581592"
                           y3="1.28214"
                           yFract="0.14293263"
                           z3="7.99673"
                           zFract="0.34603509"/>
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                           x3="11.29011"
                           xFract="0.8955355"
                           y3="3.52627"
                           yFract="0.39310765"
                           z3="8.17551"
                           zFract="0.34700494"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
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                           xFract="0.99343294"
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                           yFract="0.74343384"
                           z3="4.28107"
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                           xFract="0.99343304"
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                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.09237"
                           yFract="0.56769607"
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                           xFract="0.56827117"
                           y3="7.33926"
                           yFract="0.81817878"
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                           xFract="0.8186394"
                           y3="5.09436"
                           yFract="0.56791792"
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                           xFract="0.81843078"
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                           yFract="0.81799149"
                           z3="6.3112"
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                           xFract="0.64588755"
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                           yFract="0.64499835"
                           z3="8.16106"
                           zFract="0.34625668"/>
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                           xFract="0.64413323"
                           y3="8.01364"
                           yFract="0.89335848"
                           z3="8.33258"
                           zFract="0.3469824"/>
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                           xFract="0.89403895"
                           y3="5.76934"
                           yFract="0.64316451"
                           z3="8.33983"
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                           xFract="0.89392486"
                           y3="7.99822"
                           yFract="0.89163947"
                           z3="8.48039"
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                           xFract="0.46801956"
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                           yFract="0.46836762"
                           z3="10.24623"
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                           xFract="0.73711773"
                           y3="4.1263"
                           yFract="0.45999884"
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                  <formula concise="HCu64I">
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           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="1.06318"
                           xFract="0.06866126"
                           y3="0.61426"
                           yFract="0.06847754"
                           z3="5.34896"
                           zFract="0.24810757"/>
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                           xFract="0.06882011"
                           y3="2.85088"
                           yFract="0.31781535"
                           z3="5.50813"
                           zFract="0.2481647"/>
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                           x3="3.64418"
                           xFract="0.31810577"
                           y3="0.6151"
                           yFract="0.06857119"
                           z3="5.50646"
                           zFract="0.24808472"/>
                     <atom elementType="Cu"
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                           x3="4.95215"
                           xFract="0.31968059"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.69896"
                           zFract="0.24963168"/>
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                           x3="2.22423"
                           xFract="0.14372164"
                           y3="1.28365"
                           yFract="0.14310096"
                           z3="7.54049"
                           zFract="0.34696914"/>
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                           x3="3.50078"
                           xFract="0.14253969"
                           y3="3.52706"
                           yFract="0.39319572"
                           z3="7.69244"
                           zFract="0.34670327"/>
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                           id="a15"
                           x3="4.80423"
                           xFract="0.39353262"
                           y3="1.27615"
                           yFract="0.14226487"
                           z3="7.69172"
                           zFract="0.34666747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06609"
                           xFract="0.39155373"
                           y3="3.50834"
                           yFract="0.39110882"
                           z3="7.90076"
                           zFract="0.34915451"/>
                     <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"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="0.06881001"
                           y3="5.09338"
                           yFract="0.56780867"
                           z3="5.67378"
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                           x3="4.92709"
                           xFract="0.06871702"
                           y3="7.33927"
                           yFract="0.81817989"
                           z3="5.83119"
                           zFract="0.24846365"/>
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                           x3="6.2325"
                           xFract="0.31969449"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84888"
                           zFract="0.24928406"/>
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                           xFract="0.31941507"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01228"
                           zFract="0.24957588"/>
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                           xFract="0.14059397"
                           y3="5.78499"
                           yFract="0.64490917"
                           z3="7.83855"
                           zFract="0.34613654"/>
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                           x3="6.08514"
                           xFract="0.14247952"
                           y3="8.02681"
                           yFract="0.89482667"
                           z3="8.01005"
                           zFract="0.34670617"/>
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                           x3="7.38808"
                           xFract="0.39127186"
                           y3="5.81464"
                           yFract="0.64821454"
                           z3="8.06086"
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                           xFract="0.39328547"
                           y3="8.03048"
                           yFract="0.8952358"
                           z3="8.16778"
                           zFract="0.34664411"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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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"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.56823789"
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                           yFract="0.06838279"
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                           xFract="0.56811288"
                           y3="2.86442"
                           yFract="0.31932479"
                           z3="5.85047"
                           zFract="0.24935655"/>
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                           x3="8.81987"
                           xFract="0.81851637"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.83114"
                           zFract="0.24846189"/>
                     <atom elementType="Cu"
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                           x3="10.09167"
                           xFract="0.81657596"
                           y3="2.86201"
                           yFract="0.31905612"
                           z3="6.0110"
                           zFract="0.24951668"/>
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                           x3="7.39343"
                           xFract="0.64470992"
                           y3="1.26006"
                           yFract="0.14047116"
                           z3="7.83327"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a46 a65" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06315"
                           xFract="0.06865725"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.34906"
                           zFract="0.24811234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34962"
                           xFract="0.0688096"
                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.50829"
                           zFract="0.24817239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64419"
                           xFract="0.31810784"
                           y3="0.61508"
                           yFract="0.06856896"
                           z3="5.50653"
                           zFract="0.24808803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95217"
                           xFract="0.31968308"
                           y3="2.86355"
                           yFract="0.3192278"
                           z3="5.69901"
                           zFract="0.249634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2242"
                           xFract="0.14372318"
                           y3="1.28357"
                           yFract="0.14309205"
                           z3="7.54036"
                           zFract="0.34696323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50082"
                           xFract="0.14253523"
                           y3="3.52721"
                           yFract="0.39321244"
                           z3="7.6922"
                           zFract="0.34669159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80429"
                           xFract="0.39352953"
                           y3="1.27631"
                           yFract="0.1422827"
                           z3="7.69144"
                           zFract="0.34665383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06612"
                           xFract="0.39155718"
                           y3="3.50833"
                           yFract="0.39110771"
                           z3="7.90086"
                           zFract="0.34915915"/>
                     <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="3.63781"
                           xFract="0.06880781"
                           y3="5.09335"
                           yFract="0.56780532"
                           z3="5.67388"
                           zFract="0.24851772"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92708"
                           xFract="0.06871549"
                           y3="7.33928"
                           yFract="0.81818101"
                           z3="5.83129"
                           zFract="0.24846838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23248"
                           xFract="0.31969256"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84895"
                           zFract="0.24928742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51065"
                           xFract="0.3194141"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01235"
                           zFract="0.24957921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77774"
                           xFract="0.14059218"
                           y3="5.78497"
                           yFract="0.64490694"
                           z3="7.83866"
                           zFract="0.34614184"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08536"
                           xFract="0.14250578"
                           y3="8.02672"
                           yFract="0.89481664"
                           z3="8.00998"
                           zFract="0.34670239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38802"
                           xFract="0.39126384"
                           y3="5.81468"
                           yFract="0.648219"
                           z3="8.06093"
                           zFract="0.34904017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68162"
                           xFract="0.39326713"
                           y3="8.03041"
                           yFract="0.895228"
                           z3="8.16753"
                           zFract="0.34663311"/>
                     <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="6.23083"
                           xFract="0.56823693"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.67341"
                           zFract="0.24849536"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52274"
                           xFract="0.56811771"
                           y3="2.86442"
                           yFract="0.31932479"
                           z3="5.85061"
                           zFract="0.24936301"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81986"
                           xFract="0.81851485"
                           y3="0.61322"
                           yFract="0.0683616"
                           z3="5.83121"
                           zFract="0.24846521"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09166"
                           xFract="0.81657888"
                           y3="2.86194"
                           yFract="0.31904832"
                           z3="6.01094"
                           zFract="0.249514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39293"
                           xFract="0.64464715"
                           y3="1.26032"
                           yFract="0.14050014"
                           z3="7.83285"
                           zFract="0.34587841"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72513"
                           xFract="0.64860802"
                           y3="3.50799"
                           yFract="0.3910698"
                           z3="8.06348"
                           zFract="0.34915458"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00496"
                           xFract="0.89586781"
                           y3="1.28319"
                           yFract="0.14304968"
                           z3="7.99518"
                           zFract="0.34595696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28991"
                           xFract="0.89551117"
                           y3="3.52636"
                           yFract="0.39311769"
                           z3="8.1759"
                           zFract="0.34702376"/>
                     <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="8.80086"
                           xFract="0.56794493"
                           y3="5.09239"
                           yFract="0.5676983"
                           z3="6.00499"
                           zFract="0.24923298"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09499"
                           xFract="0.56827409"
                           y3="7.33919"
                           yFract="0.81817097"
                           z3="6.14878"
                           zFract="0.24852599"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39549"
                           xFract="0.81864201"
                           y3="5.0944"
                           yFract="0.56792237"
                           z3="6.14643"
                           zFract="0.24841162"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68194"
                           xFract="0.81842926"
                           y3="7.33759"
                           yFract="0.81799261"
                           z3="6.31137"
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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="0.31782762"
                           z3="5.5085"
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                           y3="0.61505"
                           yFract="0.06856561"
                           z3="5.50661"
                           zFract="0.24809179"/>
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                           y3="2.86354"
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                           z3="5.69908"
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                           yFract="0.39323586"
                           z3="7.69188"
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                           yFract="0.14230723"
                           z3="7.69107"
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                           z3="1.74864"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a55" 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 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06305"
                           xFract="0.06864369"
                           y3="0.61435"
                           yFract="0.06848758"
                           z3="5.34947"
                           zFract="0.24813184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34929"
                           xFract="0.06876826"
                           y3="2.8511"
                           yFract="0.31783988"
                           z3="5.50892"
                           zFract="0.24820277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64424"
                           xFract="0.31811712"
                           y3="0.6150"
                           yFract="0.06856004"
                           z3="5.50679"
                           zFract="0.24810028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95222"
                           xFract="0.31968902"
                           y3="2.86353"
                           yFract="0.31922557"
                           z3="5.69922"
                           zFract="0.24964379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22409"
                           xFract="0.14373198"
                           y3="1.28322"
                           yFract="0.14305303"
                           z3="7.53986"
                           zFract="0.34694055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50101"
                           xFract="0.14251917"
                           y3="3.52783"
                           yFract="0.39328156"
                           z3="7.69124"
                           zFract="0.34664474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80451"
                           xFract="0.3935147"
                           y3="1.27696"
                           yFract="0.14235517"
                           z3="7.69033"
                           zFract="0.34659977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06622"
                           xFract="0.39156851"
                           y3="3.5083"
                           yFract="0.39110436"
                           z3="7.90129"
                           zFract="0.34917919"/>
                     <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="3.63766"
                           xFract="0.06879886"
                           y3="5.09325"
                           yFract="0.56779417"
                           z3="5.6743"
                           zFract="0.24853812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92706"
                           xFract="0.06871134"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="5.8317"
                           zFract="0.2484877"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23242"
                           xFract="0.31968676"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.84923"
                           zFract="0.24930079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51061"
                           xFract="0.31941024"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="6.01263"
                           zFract="0.24959252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77761"
                           xFract="0.14058516"
                           y3="5.78487"
                           yFract="0.64489579"
                           z3="7.83911"
                           zFract="0.3461636"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08624"
                           xFract="0.1426125"
                           y3="8.02633"
                           yFract="0.89477316"
                           z3="8.0097"
                           zFract="0.3466873"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38776"
                           xFract="0.39122927"
                           y3="5.81485"
                           yFract="0.64823795"
                           z3="8.06122"
                           zFract="0.34905431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6807"
                           xFract="0.39319541"
                           y3="8.0301"
                           yFract="0.89519344"
                           z3="8.16653"
                           zFract="0.34658913"/>
                     <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="6.23078"
                           xFract="0.56823265"
                           y3="0.6134"
                           yFract="0.06838167"
                           z3="5.67372"
                           zFract="0.24851014"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52295"
                           xFract="0.56813579"
                           y3="2.86446"
                           yFract="0.31932925"
                           z3="5.85119"
                           zFract="0.24938969"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81985"
                           xFract="0.81851278"
                           y3="0.61324"
                           yFract="0.06836383"
                           z3="5.8315"
                           zFract="0.24847888"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09161"
                           xFract="0.81658959"
                           y3="2.86166"
                           yFract="0.31901711"
                           z3="6.01071"
                           zFract="0.24950377"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39095"
                           xFract="0.64439689"
                           y3="1.26138"
                           yFract="0.14061831"
                           z3="7.83118"
                           zFract="0.34580361"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72547"
                           xFract="0.64863311"
                           y3="3.50813"
                           yFract="0.39108541"
                           z3="8.06451"
                           zFract="0.34920193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00887"
                           xFract="0.89604586"
                           y3="1.28679"
                           yFract="0.14345101"
                           z3="7.98987"
                           zFract="0.3456893"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28925"
                           xFract="0.89543016"
                           y3="3.52667"
                           yFract="0.39315225"
                           z3="8.17722"
                           zFract="0.34708738"/>
                     <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="8.80076"
                           xFract="0.56793082"
                           y3="5.09247"
                           yFract="0.56770722"
                           z3="6.00491"
                           zFract="0.24922936"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09498"
                           xFract="0.56828701"
                           y3="7.33894"
                           yFract="0.8181431"
                           z3="6.14932"
                           zFract="0.24855189"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39565"
                           xFract="0.81865025"
                           y3="5.09453"
                           yFract="0.56793687"
                           z3="6.14613"
                           zFract="0.2483968"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68191"
                           xFract="0.81842414"
                           y3="7.33763"
                           yFract="0.81799707"
                           z3="6.31195"
                           zFract="0.2487574"/>
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                           id="a61"
                           x3="10.00545"
                           xFract="0.64595242"
                           y3="5.7845"
                           yFract="0.64485454"
                           z3="8.1621"
                           zFract="0.34630807"/>
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                           id="a62"
                           x3="11.26899"
                           xFract="0.64429086"
                           y3="8.0139"
                           yFract="0.89338747"
                           z3="8.32928"
                           zFract="0.34682124"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56384"
                           xFract="0.89409096"
                           y3="5.7695"
                           yFract="0.64318235"
                           z3="8.33951"
                           zFract="0.34731567"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84027"
                           xFract="0.89405246"
                           y3="7.99211"
                           yFract="0.89095832"
                           z3="8.47328"
                           zFract="0.34622771"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.25305"
                           xFract="0.46780093"
                           y3="4.20146"
                           yFract="0.46837766"
                           z3="10.24758"
                           zFract="0.45522354"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.9978"
                           xFract="0.73727075"
                           y3="4.12673"
                           yFract="0.46004678"
                           z3="9.1651"
                           zFract="0.39638985"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06327"
                           xFract="0.06865996"
                           y3="0.61444"
                           yFract="0.06849761"
                           z3="5.34931"
                           zFract="0.24812351"/>
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                           x3="2.34832"
                           xFract="0.06864784"
                           y3="2.85158"
                           yFract="0.31789339"
                           z3="5.50987"
                           zFract="0.24824956"/>
                     <atom elementType="Cu"
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                           x3="3.64436"
                           xFract="0.31813372"
                           y3="0.61491"
                           yFract="0.06855001"
                           z3="5.5064"
                           zFract="0.24808169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95249"
                           xFract="0.31971623"
                           y3="2.86351"
                           yFract="0.31922334"
                           z3="5.69878"
                           zFract="0.2496223"/>
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                           x3="2.22448"
                           xFract="0.14376968"
                           y3="1.28322"
                           yFract="0.14305303"
                           z3="7.53953"
                           zFract="0.34692387"/>
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                           id="a14"
                           x3="3.50107"
                           xFract="0.14252719"
                           y3="3.52779"
                           yFract="0.3932771"
                           z3="7.69084"
                           zFract="0.34662578"/>
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                           id="a15"
                           x3="4.80432"
                           xFract="0.39349911"
                           y3="1.27691"
                           yFract="0.14234959"
                           z3="7.69041"
                           zFract="0.34660418"/>
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                           id="a16"
                           x3="6.06673"
                           xFract="0.39160726"
                           y3="3.50849"
                           yFract="0.39112554"
                           z3="7.90192"
                           zFract="0.3492071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06878095"
                           y3="5.09312"
                           yFract="0.56777968"
                           z3="5.67451"
                           zFract="0.24854899"/>
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                           id="a26"
                           x3="4.92734"
                           xFract="0.06874507"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="5.83159"
                           zFract="0.24848191"/>
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                           id="a27"
                           x3="6.23225"
                           xFract="0.31966921"
                           y3="5.09207"
                           yFract="0.56766263"
                           z3="5.84929"
                           zFract="0.24930408"/>
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                           id="a28"
                           x3="7.51055"
                           xFract="0.31940332"
                           y3="7.32203"
                           yFract="0.81625798"
                           z3="6.01251"
                           zFract="0.249587"/>
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                           x3="4.77778"
                           xFract="0.14062214"
                           y3="5.7845"
                           yFract="0.64485454"
                           z3="7.83949"
                           zFract="0.34618165"/>
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                           x3="6.08611"
                           xFract="0.14259438"
                           y3="8.02643"
                           yFract="0.89478431"
                           z3="8.00981"
                           zFract="0.34669269"/>
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                           x3="7.38689"
                           xFract="0.39113573"
                           y3="5.81502"
                           yFract="0.6482569"
                           z3="8.06134"
                           zFract="0.3490622"/>
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                           x3="8.68086"
                           xFract="0.39322254"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.16645"
                           zFract="0.34658525"/>
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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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                           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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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06525"
                           xFract="0.0688086"
                           y3="0.61521"
                           yFract="0.06858345"
                           z3="5.34792"
                           zFract="0.24805098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33964"
                           xFract="0.06757223"
                           y3="2.85584"
                           yFract="0.31836829"
                           z3="5.51837"
                           zFract="0.24866826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64543"
                           xFract="0.31828046"
                           y3="0.61413"
                           yFract="0.06846305"
                           z3="5.50288"
                           zFract="0.24791394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95495"
                           xFract="0.31996347"
                           y3="2.86334"
                           yFract="0.31920439"
                           z3="5.69486"
                           zFract="0.24943066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22797"
                           xFract="0.14410482"
                           y3="1.28326"
                           yFract="0.14305749"
                           z3="7.53659"
                           zFract="0.34677511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50159"
                           xFract="0.14259744"
                           y3="3.52743"
                           yFract="0.39323697"
                           z3="7.68725"
                           zFract="0.34645561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80262"
                           xFract="0.39335755"
                           y3="1.2765"
                           yFract="0.14230388"
                           z3="7.69113"
                           zFract="0.34664372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07134"
                           xFract="0.39195682"
                           y3="3.51022"
                           yFract="0.3913184"
                           z3="7.90764"
                           zFract="0.34946061"/>
                     <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="3.63499"
                           xFract="0.06861184"
                           y3="5.09197"
                           yFract="0.56765148"
                           z3="5.67644"
                           zFract="0.24864886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92985"
                           xFract="0.06904767"
                           y3="7.33812"
                           yFract="0.81805169"
                           z3="5.8306"
                           zFract="0.24842979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2307"
                           xFract="0.31950994"
                           y3="5.09224"
                           yFract="0.56768158"
                           z3="5.84975"
                           zFract="0.24932995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51004"
                           xFract="0.31934514"
                           y3="7.32219"
                           yFract="0.81627582"
                           z3="6.01147"
                           zFract="0.24953917"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77927"
                           xFract="0.14095276"
                           y3="5.78114"
                           yFract="0.64447997"
                           z3="7.84285"
                           zFract="0.34634138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08502"
                           xFract="0.1424396"
                           y3="8.02732"
                           yFract="0.89488353"
                           z3="8.01078"
                           zFract="0.34674009"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37913"
                           xFract="0.39029843"
                           y3="5.81659"
                           yFract="0.64843193"
                           z3="8.06238"
                           zFract="0.349131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68234"
                           xFract="0.39347"
                           y3="8.02801"
                           yFract="0.89496045"
                           z3="8.16567"
                           zFract="0.34654734"/>
                     <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"/>
                     <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="6.2292"
                           xFract="0.56799607"
                           y3="0.61491"
                           yFract="0.06855001"
                           z3="5.66848"
                           zFract="0.24826511"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52874"
                           xFract="0.56852055"
                           y3="2.86761"
                           yFract="0.31968041"
                           z3="5.85798"
                           zFract="0.24968786"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81909"
                           xFract="0.8184071"
                           y3="0.61382"
                           yFract="0.06842849"
                           z3="5.83276"
                           zFract="0.24853951"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09248"
                           xFract="0.81677032"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.98855"
                           zFract="0.24845933"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39395"
                           xFract="0.64464746"
                           y3="1.26209"
                           yFract="0.14069746"
                           z3="7.82945"
                           zFract="0.3457122"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7338"
                           xFract="0.64934059"
                           y3="3.50989"
                           yFract="0.39128162"
                           z3="8.09075"
                           zFract="0.35041216"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00818"
                           xFract="0.89678158"
                           y3="1.27234"
                           yFract="0.14184013"
                           z3="7.98154"
                           zFract="0.34532267"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27741"
                           xFract="0.8938986"
                           y3="3.53364"
                           yFract="0.39392926"
                           z3="8.2105"
                           zFract="0.34867904"/>
                     <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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.49343384"
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                           yFract="0.39322582"
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                           z3="7.69135"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06704"
                           xFract="0.06898107"
                           y3="0.61522"
                           yFract="0.06858456"
                           z3="5.34627"
                           zFract="0.247968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33389"
                           xFract="0.06686981"
                           y3="2.85848"
                           yFract="0.3186626"
                           z3="5.52397"
                           zFract="0.24894448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31837293"
                           y3="0.61384"
                           yFract="0.06843072"
                           z3="5.5008"
                           zFract="0.24781407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95652"
                           xFract="0.32011023"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.69315"
                           zFract="0.24934535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22965"
                           xFract="0.14422113"
                           y3="1.28409"
                           yFract="0.14315002"
                           z3="7.53512"
                           zFract="0.34669957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50144"
                           xFract="0.14263848"
                           y3="3.52643"
                           yFract="0.39312549"
                           z3="7.68578"
                           zFract="0.3463884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80212"
                           xFract="0.39333698"
                           y3="1.2760"
                           yFract="0.14224814"
                           z3="7.69178"
                           zFract="0.34667664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07391"
                           xFract="0.39219636"
                           y3="3.51038"
                           yFract="0.39133624"
                           z3="7.91001"
                           zFract="0.34956467"/>
                     <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="0.06860125"
                           y3="5.09136"
                           yFract="0.56758348"
                           z3="5.67685"
                           zFract="0.24867054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93102"
                           xFract="0.06920686"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="5.83005"
                           zFract="0.24840187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22943"
                           xFract="0.31940495"
                           y3="5.09192"
                           yFract="0.5676459"
                           z3="5.8499"
                           zFract="0.24934123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50973"
                           xFract="0.31929796"
                           y3="7.3225"
                           yFract="0.81631038"
                           z3="6.01091"
                           zFract="0.24951315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78027"
                           xFract="0.1411305"
                           y3="5.77968"
                           yFract="0.64431721"
                           z3="7.8446"
                           zFract="0.34642345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08412"
                           xFract="0.14232872"
                           y3="8.02775"
                           yFract="0.89493146"
                           z3="8.01147"
                           zFract="0.3467745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3757"
                           xFract="0.38996132"
                           y3="5.81669"
                           yFract="0.64844307"
                           z3="8.06282"
                           zFract="0.34916148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68418"
                           xFract="0.3937767"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.16579"
                           zFract="0.34655156"/>
                     <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="6.22857"
                           xFract="0.5678913"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.66581"
                           zFract="0.24813972"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53195"
                           xFract="0.56869924"
                           y3="2.86998"
                           yFract="0.31994462"
                           z3="5.86241"
                           zFract="0.24988352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81827"
                           xFract="0.81834949"
                           y3="0.61343"
                           yFract="0.06838502"
                           z3="5.83189"
                           zFract="0.24850151"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09299"
                           xFract="0.81680185"
                           y3="2.86024"
                           yFract="0.3188588"
                           z3="5.98115"
                           zFract="0.24810841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39683"
                           xFract="0.64492974"
                           y3="1.26202"
                           yFract="0.14068966"
                           z3="7.82982"
                           zFract="0.34572145"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73313"
                           xFract="0.649388"
                           y3="3.50787"
                           yFract="0.39105643"
                           z3="8.10168"
                           zFract="0.35093281"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00515"
                           xFract="0.89697125"
                           y3="1.26365"
                           yFract="0.14087137"
                           z3="7.98004"
                           zFract="0.3452752"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28685"
                           xFract="0.89507433"
                           y3="3.5289"
                           yFract="0.39340085"
                           z3="8.21652"
                           zFract="0.34894356"/>
                     <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="8.79767"
                           xFract="0.56742611"
                           y3="5.09618"
                           yFract="0.56812081"
                           z3="5.99208"
                           zFract="0.24862715"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09469"
                           xFract="0.56900809"
                           y3="7.32545"
                           yFract="0.81663924"
                           z3="6.16026"
                           zFract="0.24909108"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40276"
                           xFract="0.81907821"
                           y3="5.0992"
                           yFract="0.56845748"
                           z3="6.12261"
                           zFract="0.24725953"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67901"
                           xFract="0.81828486"
                           y3="7.33509"
                           yFract="0.81771391"
                           z3="6.30525"
                           zFract="0.24845411"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00809"
                           xFract="0.64759867"
                           y3="5.75945"
                           yFract="0.64206197"
                           z3="8.20562"
                           zFract="0.34839424"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26444"
                           xFract="0.6439099"
                           y3="8.01284"
                           yFract="0.8932693"
                           z3="8.32445"
                           zFract="0.34660841"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57759"
                           xFract="0.89508969"
                           y3="5.77545"
                           yFract="0.64384565"
                           z3="8.33363"
                           zFract="0.34698882"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84279"
                           xFract="0.89379516"
                           y3="8.00113"
                           yFract="0.89196387"
                           z3="8.47418"
                           zFract="0.34624781"/>
                     <atom elementType="I"
                           id="a65"
                           x3="7.16954"
                           xFract="0.45939363"
                           y3="4.20749"
                           yFract="0.46904988"
                           z3="10.26603"
                           zFract="0.45632434"/>
                     <atom elementType="H"
                           id="a66"
                           x3="10.05431"
                           xFract="0.74125891"
                           y3="4.15328"
                           yFract="0.46300656"
                           z3="9.08259"
                           zFract="0.39229213"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61456"
                           yFract="0.06851099"
                           z3="5.34256"
                           zFract="0.24778387"/>
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                           xFract="0.06572437"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="5.53316"
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                           y3="0.61364"
                           yFract="0.06840843"
                           z3="5.4977"
                           zFract="0.24766421"/>
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                           xFract="0.32033217"
                           y3="2.86382"
                           yFract="0.3192579"
                           z3="5.69151"
                           zFract="0.2492601"/>
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                           y3="1.28655"
                           yFract="0.14342426"
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                           y3="3.52375"
                           yFract="0.39282672"
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                           y3="1.27484"
                           yFract="0.14211883"
                           z3="7.69305"
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                           y3="3.5093"
                           yFract="0.39121584"
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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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56752105"
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                           yFract="0.81639399"
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                           y3="8.02825"
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                           z3="8.01269"
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                           y3="5.81559"
                           yFract="0.64832045"
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                           y3="8.02045"
                           yFract="0.89411766"
                           z3="8.16686"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0712"
                           xFract="0.06943928"
                           y3="0.61421"
                           yFract="0.06847197"
                           z3="5.34218"
                           zFract="0.24776484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32604"
                           xFract="0.06592718"
                           y3="2.86179"
                           yFract="0.3190316"
                           z3="5.52923"
                           zFract="0.24920961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64879"
                           xFract="0.31863358"
                           y3="0.61362"
                           yFract="0.0684062"
                           z3="5.49783"
                           zFract="0.24766699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95982"
                           xFract="0.32042589"
                           y3="2.86349"
                           yFract="0.31922111"
                           z3="5.69224"
                           zFract="0.24929282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23334"
                           xFract="0.14471665"
                           y3="1.28159"
                           yFract="0.14287132"
                           z3="7.53307"
                           zFract="0.34659644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50745"
                           xFract="0.14343156"
                           y3="3.52261"
                           yFract="0.39269964"
                           z3="7.68551"
                           zFract="0.34636471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80371"
                           xFract="0.39361674"
                           y3="1.27373"
                           yFract="0.14199509"
                           z3="7.69262"
                           zFract="0.34671545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07678"
                           xFract="0.39269147"
                           y3="3.50646"
                           yFract="0.39089924"
                           z3="7.91071"
                           zFract="0.34959594"/>
                     <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="3.63668"
                           xFract="0.0688685"
                           y3="5.09029"
                           yFract="0.56746419"
                           z3="5.67542"
                           zFract="0.2485987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93138"
                           xFract="0.06934328"
                           y3="7.33546"
                           yFract="0.81775515"
                           z3="5.8308"
                           zFract="0.24843925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22641"
                           xFract="0.31920298"
                           y3="5.0903"
                           yFract="0.56746531"
                           z3="5.84984"
                           zFract="0.24934982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50902"
                           xFract="0.31918157"
                           y3="7.32336"
                           yFract="0.81640625"
                           z3="6.01093"
                           zFract="0.2495147"/>
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                           id="a29"
                           x3="4.78208"
                           xFract="0.14133267"
                           y3="5.77919"
                           yFract="0.64426258"
                           z3="7.84723"
                           zFract="0.34654305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08372"
                           xFract="0.14228672"
                           y3="8.02781"
                           yFract="0.89493815"
                           z3="8.01289"
                           zFract="0.34684251"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37295"
                           xFract="0.38984709"
                           y3="5.81396"
                           yFract="0.64813873"
                           z3="8.0635"
                           zFract="0.34920603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68895"
                           xFract="0.39466649"
                           y3="8.01797"
                           yFract="0.89384119"
                           z3="8.16771"
                           zFract="0.34664122"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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="6.22805"
                           xFract="0.56777939"
                           y3="0.61681"
                           yFract="0.06876182"
                           z3="5.66309"
                           zFract="0.24801112"/>
                     <atom elementType="Cu"
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                           x3="7.53827"
                           xFract="0.56898586"
                           y3="2.87582"
                           yFract="0.32059566"
                           z3="5.87286"
                           zFract="0.25034824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81589"
                           xFract="0.81825771"
                           y3="0.61094"
                           yFract="0.06810743"
                           z3="5.82528"
                           zFract="0.24820087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0930"
                           xFract="0.81665843"
                           y3="2.86284"
                           yFract="0.31914865"
                           z3="5.98347"
                           zFract="0.24821343"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40372"
                           xFract="0.64573292"
                           y3="1.25955"
                           yFract="0.1404143"
                           z3="7.83412"
                           zFract="0.34590844"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72534"
                           xFract="0.64918419"
                           y3="3.49798"
                           yFract="0.38995389"
                           z3="8.11899"
                           zFract="0.35178797"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99328"
                           xFract="0.89673289"
                           y3="1.24728"
                           yFract="0.13904645"
                           z3="7.98472"
                           zFract="0.34555745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32946"
                           xFract="0.90062202"
                           y3="3.50317"
                           yFract="0.39053247"
                           z3="8.20301"
                           zFract="0.34822659"/>
                     <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"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" 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 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" 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 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a65" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.07122"
                           xFract="0.06947231"
                           y3="0.61365"
                           yFract="0.06840954"
                           z3="5.34271"
                           zFract="0.24779071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33352"
                           xFract="0.06683848"
                           y3="2.8584"
                           yFract="0.31865368"
                           z3="5.51651"
                           zFract="0.24859394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65098"
                           xFract="0.31884361"
                           y3="0.61365"
                           yFract="0.06840954"
                           z3="5.49932"
                           zFract="0.24773088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96068"
                           xFract="0.32056011"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="5.69456"
                           zFract="0.24940126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23678"
                           xFract="0.14574442"
                           y3="1.26907"
                           yFract="0.14147559"
                           z3="7.53317"
                           zFract="0.34661214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52406"
                           xFract="0.14512878"
                           y3="3.52096"
                           yFract="0.3925157"
                           z3="7.68816"
                           zFract="0.34644449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80736"
                           xFract="0.39408951"
                           y3="1.27157"
                           yFract="0.14175429"
                           z3="7.69114"
                           zFract="0.34663874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07375"
                           xFract="0.39274342"
                           y3="3.50025"
                           yFract="0.39020695"
                           z3="7.90697"
                           zFract="0.34943871"/>
                     <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="3.63956"
                           xFract="0.06916744"
                           y3="5.08992"
                           yFract="0.56742295"
                           z3="5.67344"
                           zFract="0.24849765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92875"
                           xFract="0.06909516"
                           y3="7.33535"
                           yFract="0.81774289"
                           z3="5.83459"
                           zFract="0.24862572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22599"
                           xFract="0.31920348"
                           y3="5.08956"
                           yFract="0.56738281"
                           z3="5.84963"
                           zFract="0.24934236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5086"
                           xFract="0.31914319"
                           y3="7.32332"
                           yFract="0.81640179"
                           z3="6.0130"
                           zFract="0.24961358"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78175"
                           xFract="0.14115528"
                           y3="5.78181"
                           yFract="0.64455466"
                           z3="7.84723"
                           zFract="0.34653962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08749"
                           xFract="0.14272"
                           y3="8.02657"
                           yFract="0.89479992"
                           z3="8.01291"
                           zFract="0.34683464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37564"
                           xFract="0.39029537"
                           y3="5.81057"
                           yFract="0.64776082"
                           z3="8.06406"
                           zFract="0.34923034"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68869"
                           xFract="0.39485237"
                           y3="8.01417"
                           yFract="0.89341757"
                           z3="8.16927"
                           zFract="0.34672187"/>
                     <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="6.22849"
                           xFract="0.56785247"
                           y3="0.61626"
                           yFract="0.0687005"
                           z3="5.66698"
                           zFract="0.24819418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53953"
                           xFract="0.56904102"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.87605"
                           zFract="0.25049301"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81528"
                           xFract="0.81827371"
                           y3="0.60959"
                           yFract="0.06795693"
                           z3="5.81975"
                           zFract="0.24794415"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09076"
                           xFract="0.81645523"
                           y3="2.8626"
                           yFract="0.3191219"
                           z3="6.00061"
                           zFract="0.24902844"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40293"
                           xFract="0.64586202"
                           y3="1.25585"
                           yFract="0.14000183"
                           z3="7.83728"
                           zFract="0.34606589"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73086"
                           xFract="0.64987049"
                           y3="3.49523"
                           yFract="0.38964732"
                           z3="8.12776"
                           zFract="0.35219013"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89623836"
                           y3="1.2483"
                           yFract="0.13916016"
                           z3="7.98968"
                           zFract="0.34580268"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32609"
                           xFract="0.90063722"
                           y3="3.49703"
                           yFract="0.38984799"
                           z3="8.1953"
                           zFract="0.34788304"/>
                     <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="8.79894"
                           xFract="0.5676305"
                           y3="5.09471"
                           yFract="0.56795693"
                           z3="6.0132"
                           zFract="0.24962174"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09369"
                           xFract="0.56985934"
                           y3="7.30838"
                           yFract="0.81473628"
                           z3="6.17412"
                           zFract="0.24977597"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39532"
                           xFract="0.81829128"
                           y3="5.10042"
                           yFract="0.56859348"
                           z3="6.1341"
                           zFract="0.24782071"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68204"
                           xFract="0.81821291"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="6.30579"
                           zFract="0.24845986"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01883"
                           xFract="0.6487579"
                           y3="5.75727"
                           yFract="0.64181895"
                           z3="8.22316"
                           zFract="0.3491939"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26014"
                           xFract="0.6436886"
                           y3="8.00934"
                           yFract="0.89287912"
                           z3="8.33009"
                           zFract="0.34689258"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59082"
                           xFract="0.89565609"
                           y3="5.78828"
                           yFract="0.64527593"
                           z3="8.3211"
                           zFract="0.34633843"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84598"
                           xFract="0.89322724"
                           y3="8.01691"
                           yFract="0.89372302"
                           z3="8.49777"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06565"
                           xFract="0.06887447"
                           y3="0.61472"
                           yFract="0.06852882"
                           z3="5.34842"
                           zFract="0.24807422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34437"
                           xFract="0.06806888"
                           y3="2.85513"
                           yFract="0.31828914"
                           z3="5.51598"
                           zFract="0.24854311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6538"
                           xFract="0.31941052"
                           y3="0.60835"
                           yFract="0.0678187"
                           z3="5.50055"
                           zFract="0.24778958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96337"
                           xFract="0.32097396"
                           y3="2.8598"
                           yFract="0.31880975"
                           z3="5.68968"
                           zFract="0.24916804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23836"
                           xFract="0.14596879"
                           y3="1.26778"
                           yFract="0.14133178"
                           z3="7.5316"
                           zFract="0.34653571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51737"
                           xFract="0.14463592"
                           y3="3.51819"
                           yFract="0.3922069"
                           z3="7.68465"
                           zFract="0.34630292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80898"
                           xFract="0.39478198"
                           y3="1.26192"
                           yFract="0.14067851"
                           z3="7.69182"
                           zFract="0.34668225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07886"
                           xFract="0.39353003"
                           y3="3.49498"
                           yFract="0.38961945"
                           z3="7.90269"
                           zFract="0.34923097"/>
                     <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="3.63787"
                           xFract="0.06909793"
                           y3="5.08823"
                           yFract="0.56723454"
                           z3="5.67304"
                           zFract="0.24848649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92636"
                           xFract="0.06869032"
                           y3="7.33848"
                           yFract="0.81809182"
                           z3="5.83889"
                           zFract="0.24883013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22968"
                           xFract="0.3194691"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="5.84953"
                           zFract="0.24932426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50905"
                           xFract="0.31932385"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="6.01317"
                           zFract="0.24962442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78524"
                           xFract="0.14128051"
                           y3="5.78563"
                           yFract="0.64498051"
                           z3="7.84741"
                           zFract="0.34653166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08771"
                           xFract="0.14286677"
                           y3="8.02431"
                           yFract="0.89454797"
                           z3="8.0137"
                           zFract="0.34687503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3788"
                           xFract="0.39105119"
                           y3="5.80246"
                           yFract="0.64685672"
                           z3="8.06882"
                           zFract="0.34945919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6905"
                           xFract="0.39528"
                           y3="8.00962"
                           yFract="0.89291033"
                           z3="8.17162"
                           zFract="0.34683505"/>
                     <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="6.23035"
                           xFract="0.56814499"
                           y3="0.61423"
                           yFract="0.0684742"
                           z3="5.66849"
                           zFract="0.2482634"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53777"
                           xFract="0.56912633"
                           y3="2.87242"
                           yFract="0.32021663"
                           z3="5.87408"
                           zFract="0.25041288"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81833"
                           xFract="0.81842304"
                           y3="0.61221"
                           yFract="0.06824901"
                           z3="5.82656"
                           zFract="0.24825206"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09126"
                           xFract="0.8168684"
                           y3="2.85603"
                           yFract="0.31838947"
                           z3="6.00496"
                           zFract="0.24924307"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40252"
                           xFract="0.64588236"
                           y3="1.25477"
                           yFract="0.13988143"
                           z3="7.83902"
                           zFract="0.34615092"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72834"
                           xFract="0.6492304"
                           y3="3.50237"
                           yFract="0.39044329"
                           z3="8.14139"
                           zFract="0.35282813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99409"
                           xFract="0.89664348"
                           y3="1.2503"
                           yFract="0.13938312"
                           z3="7.9950"
                           zFract="0.34603477"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31896"
                           xFract="0.89969867"
                           y3="3.50152"
                           yFract="0.39034853"
                           z3="8.19504"
                           zFract="0.34788386"/>
                     <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"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.79541"
                           xFract="0.56739923"
                           y3="5.09273"
                           yFract="0.5677362"
                           z3="6.01623"
                           zFract="0.2497781"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09606"
                           xFract="0.569582"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="6.16883"
                           zFract="0.24950447"/>
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                           x3="11.40296"
                           xFract="0.81924803"
                           y3="5.09649"
                           yFract="0.56815537"
                           z3="6.13208"
                           zFract="0.24770998"/>
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                           id="a60"
                           x3="12.68132"
                           xFract="0.81809"
                           y3="7.34262"
                           yFract="0.81855335"
                           z3="6.3086"
                           zFract="0.24859282"/>
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                           xFract="0.6477983"
                           y3="5.77791"
                           yFract="0.64411989"
                           z3="8.21021"
                           zFract="0.34854327"/>
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                           x3="11.26483"
                           xFract="0.64408254"
                           y3="8.01041"
                           yFract="0.8929984"
                           z3="8.33458"
                           zFract="0.34708896"/>
                     <atom elementType="Cu"
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                           x3="12.59384"
                           xFract="0.89626955"
                           y3="5.78249"
                           yFract="0.64463047"
                           z3="8.32123"
                           zFract="0.34634551"/>
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                           xFract="0.89355776"
                           y3="8.01155"
                           yFract="0.89312549"
                           z3="8.50202"
                           zFract="0.34753287"/>
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                           x3="6.98445"
                           xFract="0.44004652"
                           y3="4.2337"
                           yFract="0.47197176"
                           z3="10.27048"
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                           x3="10.07819"
                           xFract="0.73827959"
                           y3="4.2485"
                           yFract="0.47362166"
                           z3="9.05942"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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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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                           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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                           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="1.06468"
                           xFract="0.06877071"
                           y3="0.6149"
                           yFract="0.06854889"
                           z3="5.34941"
                           zFract="0.24812339"/>
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                           xFract="0.06828323"
                           y3="2.85456"
                           yFract="0.3182256"
                           z3="5.51589"
                           zFract="0.24853436"/>
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                           x3="3.65429"
                           xFract="0.31950897"
                           y3="0.60743"
                           yFract="0.06771614"
                           z3="5.50077"
                           zFract="0.24780008"/>
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                           x3="4.96384"
                           xFract="0.32104605"
                           y3="2.85932"
                           yFract="0.31875624"
                           z3="5.68883"
                           zFract="0.2491274"/>
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                           x3="2.23863"
                           xFract="0.1460071"
                           y3="1.26756"
                           yFract="0.14130726"
                           z3="7.53133"
                           zFract="0.34652257"/>
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                           x3="3.51621"
                           xFract="0.14455044"
                           y3="3.51771"
                           yFract="0.39215339"
                           z3="7.68404"
                           zFract="0.34627831"/>
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                           id="a15"
                           x3="4.80926"
                           xFract="0.39490234"
                           y3="1.26024"
                           yFract="0.14049122"
                           z3="7.69194"
                           zFract="0.3466899"/>
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                           id="a16"
                           x3="6.07975"
                           xFract="0.39366659"
                           y3="3.49407"
                           yFract="0.38951801"
                           z3="7.90194"
                           zFract="0.34919456"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="0.06908655"
                           y3="5.08793"
                           yFract="0.5672011"
                           z3="5.67298"
                           zFract="0.248485"/>
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                           x3="4.92594"
                           xFract="0.06861973"
                           y3="7.33902"
                           yFract="0.81815202"
                           z3="5.83964"
                           zFract="0.2488658"/>
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                           x3="6.23033"
                           xFract="0.31951638"
                           y3="5.09148"
                           yFract="0.56759685"
                           z3="5.84951"
                           zFract="0.24932098"/>
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                           x3="7.50913"
                           xFract="0.31935547"
                           y3="7.32042"
                           yFract="0.8160785"
                           z3="6.0132"
                           zFract="0.24962632"/>
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                           x3="4.78585"
                           xFract="0.14130283"
                           y3="5.78629"
                           yFract="0.64505409"
                           z3="7.84745"
                           zFract="0.34653068"/>
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                           xFract="0.14289285"
                           y3="8.02391"
                           yFract="0.89450338"
                           z3="8.01383"
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                           xFract="0.39118265"
                           y3="5.80105"
                           yFract="0.64669953"
                           z3="8.06965"
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                           x3="8.69082"
                           xFract="0.39535536"
                           y3="8.00882"
                           yFract="0.89282115"
                           z3="8.17203"
                           zFract="0.34685479"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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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"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.56819536"
                           y3="0.61388"
                           yFract="0.06843518"
                           z3="5.66876"
                           zFract="0.24827579"/>
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                           x3="7.53746"
                           xFract="0.56914079"
                           y3="2.87162"
                           yFract="0.32012744"
                           z3="5.87373"
                           zFract="0.25039861"/>
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                           x3="8.81886"
                           xFract="0.81844873"
                           y3="0.61267"
                           yFract="0.06830029"
                           z3="5.82775"
                           zFract="0.24830587"/>
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                           x3="10.09135"
                           xFract="0.81694096"
                           y3="2.85488"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.0680"
                           xFract="0.06914828"
                           y3="0.61388"
                           yFract="0.06843518"
                           z3="5.34909"
                           zFract="0.24810043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3439"
                           xFract="0.06830943"
                           y3="2.84998"
                           yFract="0.31771502"
                           z3="5.5215"
                           zFract="0.24881333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65134"
                           xFract="0.31943816"
                           y3="0.60357"
                           yFract="0.06728583"
                           z3="5.50018"
                           zFract="0.24778722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96615"
                           xFract="0.32140317"
                           y3="2.85691"
                           yFract="0.31848758"
                           z3="5.68948"
                           zFract="0.24915541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23934"
                           xFract="0.14584139"
                           y3="1.27178"
                           yFract="0.1417777"
                           z3="7.53069"
                           zFract="0.34648329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5099"
                           xFract="0.14420037"
                           y3="3.51303"
                           yFract="0.39163166"
                           z3="7.67855"
                           zFract="0.34604548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80802"
                           xFract="0.39493574"
                           y3="1.25748"
                           yFract="0.14018354"
                           z3="7.69286"
                           zFract="0.34674147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07446"
                           xFract="0.39365613"
                           y3="3.48505"
                           yFract="0.38851246"
                           z3="7.88622"
                           zFract="0.3484837"/>
                     <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="3.64458"
                           xFract="0.06970767"
                           y3="5.08893"
                           yFract="0.56731258"
                           z3="5.67508"
                           zFract="0.24856214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92566"
                           xFract="0.06861099"
                           y3="7.33869"
                           yFract="0.81811523"
                           z3="5.83799"
                           zFract="0.24878937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22839"
                           xFract="0.31934385"
                           y3="5.09121"
                           yFract="0.56756675"
                           z3="5.84953"
                           zFract="0.24932797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50893"
                           xFract="0.31939944"
                           y3="7.31928"
                           yFract="0.81595141"
                           z3="6.01593"
                           zFract="0.24975752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78944"
                           xFract="0.14197637"
                           y3="5.78041"
                           yFract="0.64439859"
                           z3="7.84714"
                           zFract="0.34651553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09048"
                           xFract="0.14330224"
                           y3="8.02129"
                           yFract="0.8942113"
                           z3="8.01681"
                           zFract="0.34701872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38138"
                           xFract="0.39126282"
                           y3="5.80314"
                           yFract="0.64693252"
                           z3="8.07038"
                           zFract="0.34952417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68889"
                           xFract="0.39526098"
                           y3="8.00716"
                           yFract="0.89263609"
                           z3="8.17323"
                           zFract="0.34691971"/>
                     <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="6.23574"
                           xFract="0.56867823"
                           y3="0.61401"
                           yFract="0.06844967"
                           z3="5.66687"
                           zFract="0.24817183"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53978"
                           xFract="0.56954164"
                           y3="2.86844"
                           yFract="0.31977294"
                           z3="5.87321"
                           zFract="0.25037271"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81775"
                           xFract="0.81842862"
                           y3="0.6111"
                           yFract="0.06812527"
                           z3="5.83427"
                           zFract="0.24861911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09297"
                           xFract="0.81692264"
                           y3="2.85803"
                           yFract="0.31861243"
                           z3="6.00205"
                           zFract="0.24909759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40894"
                           xFract="0.64647462"
                           y3="1.25528"
                           yFract="0.13993828"
                           z3="7.84225"
                           zFract="0.34628383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73225"
                           xFract="0.64893643"
                           y3="3.51447"
                           yFract="0.39179219"
                           z3="8.15545"
                           zFract="0.35345956"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99642"
                           xFract="0.89674766"
                           y3="1.25248"
                           yFract="0.13962614"
                           z3="8.00716"
                           zFract="0.34659774"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30567"
                           xFract="0.89772708"
                           y3="3.51389"
                           yFract="0.39172753"
                           z3="8.20126"
                           zFract="0.34819482"/>
                     <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="8.80135"
                           xFract="0.56817333"
                           y3="5.08913"
                           yFract="0.56733488"
                           z3="6.01164"
                           zFract="0.24955055"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10057"
                           xFract="0.56982248"
                           y3="7.32102"
                           yFract="0.81614539"
                           z3="6.15944"
                           zFract="0.24904285"/>
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                  <formula concise="HCu64I">
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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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                           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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                           yFract="0.06823898"
                           z3="5.34927"
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                           yFract="0.31787109"
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                           y3="0.60363"
                           yFract="0.06729251"
                           z3="5.50022"
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                           y3="2.85372"
                           yFract="0.31813196"
                           z3="5.68739"
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                           yFract="0.14203522"
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                           y3="3.51164"
                           yFract="0.39147671"
                           z3="7.6778"
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                           yFract="0.14006872"
                           z3="7.6914"
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                           yFract="0.38828058"
                           z3="7.88271"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06824"
                           xFract="0.06932475"
                           y3="0.61112"
                           yFract="0.0681275"
                           z3="5.34938"
                           zFract="0.24811802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33298"
                           xFract="0.06713169"
                           y3="2.85218"
                           yFract="0.31796028"
                           z3="5.52446"
                           zFract="0.24898073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65128"
                           xFract="0.31942681"
                           y3="0.60367"
                           yFract="0.06729697"
                           z3="5.50024"
                           zFract="0.24779006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96261"
                           xFract="0.32133919"
                           y3="2.8519"
                           yFract="0.31792906"
                           z3="5.68621"
                           zFract="0.24901981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2346"
                           xFract="0.14518218"
                           y3="1.2754"
                           yFract="0.14218126"
                           z3="7.53449"
                           zFract="0.34667009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50637"
                           xFract="0.14398021"
                           y3="3.51085"
                           yFract="0.39138864"
                           z3="7.67737"
                           zFract="0.34600367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80729"
                           xFract="0.39495458"
                           y3="1.25587"
                           yFract="0.14000406"
                           z3="7.69058"
                           zFract="0.34663876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07274"
                           xFract="0.3936709"
                           y3="3.48179"
                           yFract="0.38814904"
                           z3="7.88072"
                           zFract="0.34823478"/>
                     <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="3.64863"
                           xFract="0.07016747"
                           y3="5.0877"
                           yFract="0.56717546"
                           z3="5.67586"
                           zFract="0.24858929"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9280"
                           xFract="0.06889827"
                           y3="7.33759"
                           yFract="0.81799261"
                           z3="5.83737"
                           zFract="0.24875522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23175"
                           xFract="0.31974638"
                           y3="5.08981"
                           yFract="0.56741068"
                           z3="5.84711"
                           zFract="0.24920651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5101"
                           xFract="0.31967857"
                           y3="7.31629"
                           yFract="0.81561809"
                           z3="6.01648"
                           zFract="0.24978507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79007"
                           xFract="0.14251095"
                           y3="5.77188"
                           yFract="0.64344767"
                           z3="7.84864"
                           zFract="0.34659868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09084"
                           xFract="0.14323208"
                           y3="8.02318"
                           yFract="0.894422"
                           z3="8.01856"
                           zFract="0.34709703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38158"
                           xFract="0.3912083"
                           y3="5.80447"
                           yFract="0.64708079"
                           z3="8.06671"
                           zFract="0.34934833"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69225"
                           xFract="0.39549859"
                           y3="8.00873"
                           yFract="0.89281112"
                           z3="8.17106"
                           zFract="0.34680508"/>
                     <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="6.23679"
                           xFract="0.56874697"
                           y3="0.6146"
                           yFract="0.06851545"
                           z3="5.66849"
                           zFract="0.2482442"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54726"
                           xFract="0.57009921"
                           y3="2.87142"
                           yFract="0.32010515"
                           z3="5.8748"
                           zFract="0.25042112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82151"
                           xFract="0.81896144"
                           y3="0.60805"
                           yFract="0.06778525"
                           z3="5.83605"
                           zFract="0.24869728"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09376"
                           xFract="0.81698401"
                           y3="2.8583"
                           yFract="0.31864253"
                           z3="6.00291"
                           zFract="0.24913541"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41728"
                           xFract="0.64705757"
                           y3="1.2593"
                           yFract="0.14038643"
                           z3="7.84752"
                           zFract="0.34650153"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72654"
                           xFract="0.64818401"
                           y3="3.51808"
                           yFract="0.39219463"
                           z3="8.15706"
                           zFract="0.35354592"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99701"
                           xFract="0.89662865"
                           y3="1.25565"
                           yFract="0.13997953"
                           z3="8.0118"
                           zFract="0.34680952"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30554"
                           xFract="0.89763955"
                           y3="3.51524"
                           yFract="0.39187803"
                           z3="8.20499"
                           zFract="0.34836881"/>
                     <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="8.80414"
                           xFract="0.56840915"
                           y3="5.08974"
                           yFract="0.56740288"
                           z3="6.00768"
                           zFract="0.24935477"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10271"
                           xFract="0.57024703"
                           y3="7.3171"
                           yFract="0.81570839"
                           z3="6.16358"
                           zFract="0.24923842"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40798"
                           xFract="0.8198338"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="6.12228"
                           zFract="0.24723645"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68363"
                           xFract="0.81872923"
                           y3="7.33513"
                           yFract="0.81771837"
                           z3="6.31217"
                           zFract="0.24876699"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02482"
                           xFract="0.64826406"
                           y3="5.77659"
                           yFract="0.64397274"
                           z3="8.19888"
                           zFract="0.34799955"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2770"
                           xFract="0.64528171"
                           y3="8.0100"
                           yFract="0.8929527"
                           z3="8.33839"
                           zFract="0.34723417"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59563"
                           xFract="0.89697345"
                           y3="5.77293"
                           yFract="0.64356472"
                           z3="8.32638"
                           zFract="0.34659914"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85477"
                           xFract="0.89461391"
                           y3="8.00724"
                           yFract="0.89264501"
                           z3="8.50948"
                           zFract="0.34786742"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.88915"
                           xFract="0.42878362"
                           y3="4.27063"
                           yFract="0.47608871"
                           z3="10.26549"
                           zFract="0.4570025"/>
                     <atom elementType="H"
                           id="a66"
                           x3="10.06214"
                           xFract="0.73533429"
                           y3="4.2736"
                           yFract="0.47641981"
                           z3="9.09176"
                           zFract="0.39250095"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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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="1.06712"
                           xFract="0.06928812"
                           y3="0.60983"
                           yFract="0.06798369"
                           z3="5.35083"
                           zFract="0.24819177"/>
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                           x3="2.3311"
                           xFract="0.06683223"
                           y3="2.8543"
                           yFract="0.31819661"
                           z3="5.52164"
                           zFract="0.24884965"/>
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                           x3="3.65071"
                           xFract="0.31927453"
                           y3="0.60542"
                           yFract="0.06749206"
                           z3="5.50075"
                           zFract="0.24781282"/>
                     <atom elementType="Cu"
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                           x3="4.9602"
                           xFract="0.32110123"
                           y3="2.85199"
                           yFract="0.3179391"
                           z3="5.68385"
                           zFract="0.24891535"/>
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                           x3="2.23259"
                           xFract="0.14511672"
                           y3="1.27308"
                           yFract="0.14192262"
                           z3="7.53659"
                           zFract="0.34677878"/>
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                           x3="3.50791"
                           xFract="0.14412963"
                           y3="3.51084"
                           yFract="0.39138752"
                           z3="7.67871"
                           zFract="0.34606243"/>
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                           id="a15"
                           x3="4.80878"
                           xFract="0.39509084"
                           y3="1.25601"
                           yFract="0.14001967"
                           z3="7.68941"
                           zFract="0.34657906"/>
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                           id="a16"
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                           xFract="0.39375353"
                           y3="3.48206"
                           yFract="0.38817913"
                           z3="7.88292"
                           zFract="0.34833515"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0702752"
                           y3="5.08482"
                           yFract="0.5668544"
                           z3="5.67517"
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                           y3="7.33462"
                           yFract="0.81766151"
                           z3="5.84021"
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                           xFract="0.32008298"
                           y3="5.08723"
                           yFract="0.56712306"
                           z3="5.8454"
                           zFract="0.24912442"/>
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                           xFract="0.31972273"
                           y3="7.31781"
                           yFract="0.81578754"
                           z3="6.01477"
                           zFract="0.24969807"/>
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                           x3="4.78977"
                           xFract="0.14252971"
                           y3="5.77102"
                           yFract="0.64335179"
                           z3="7.84958"
                           zFract="0.3466453"/>
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                           x3="6.09071"
                           xFract="0.14312511"
                           y3="8.02488"
                           yFract="0.89461152"
                           z3="8.0179"
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                           xFract="0.39114651"
                           y3="5.80466"
                           yFract="0.64710197"
                           z3="8.06398"
                           zFract="0.34922082"/>
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                           xFract="0.39553225"
                           y3="8.01117"
                           yFract="0.89308313"
                           z3="8.16999"
                           zFract="0.3467455"/>
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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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.35">
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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="1.0666"
                           xFract="0.06926006"
                           y3="0.60943"
                           yFract="0.0679391"
                           z3="5.35123"
                           zFract="0.2482128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32923"
                           xFract="0.06658372"
                           y3="2.85552"
                           yFract="0.31833262"
                           z3="5.52237"
                           zFract="0.24888743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64964"
                           xFract="0.31901117"
                           y3="0.6083"
                           yFract="0.06781312"
                           z3="5.50106"
                           zFract="0.24782572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95891"
                           xFract="0.32093156"
                           y3="2.8528"
                           yFract="0.31802939"
                           z3="5.68319"
                           zFract="0.2488866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23173"
                           xFract="0.14506191"
                           y3="1.27257"
                           yFract="0.14186577"
                           z3="7.53786"
                           zFract="0.346842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50716"
                           xFract="0.1441071"
                           y3="3.50994"
                           yFract="0.39128719"
                           z3="7.67981"
                           zFract="0.34611796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81037"
                           xFract="0.39515346"
                           y3="1.25765"
                           yFract="0.14020249"
                           z3="7.68842"
                           zFract="0.34652506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07456"
                           xFract="0.39388403"
                           y3="3.48112"
                           yFract="0.38807434"
                           z3="7.88367"
                           zFract="0.34836974"/>
                     <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="3.6473"
                           xFract="0.07033322"
                           y3="5.0824"
                           yFract="0.56658462"
                           z3="5.67474"
                           zFract="0.24854917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93371"
                           xFract="0.06990003"
                           y3="7.32949"
                           yFract="0.81708962"
                           z3="5.84291"
                           zFract="0.24901348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23452"
                           xFract="0.32031679"
                           y3="5.08436"
                           yFract="0.56680312"
                           z3="5.84407"
                           zFract="0.24906428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51289"
                           xFract="0.31973614"
                           y3="7.32011"
                           yFract="0.81604394"
                           z3="6.01278"
                           zFract="0.24959619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79018"
                           xFract="0.14259378"
                           y3="5.77058"
                           yFract="0.64330274"
                           z3="7.85054"
                           zFract="0.34669012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09134"
                           xFract="0.14311549"
                           y3="8.02615"
                           yFract="0.89475309"
                           z3="8.01728"
                           zFract="0.34703028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38058"
                           xFract="0.39098724"
                           y3="5.80671"
                           yFract="0.64733051"
                           z3="8.05989"
                           zFract="0.34902591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69504"
                           xFract="0.39552117"
                           y3="8.01318"
                           yFract="0.8933072"
                           z3="8.16954"
                           zFract="0.34671793"/>
                     <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"/>
                     <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="6.23993"
                           xFract="0.56908548"
                           y3="0.61397"
                           yFract="0.06844521"
                           z3="5.67273"
                           zFract="0.24843611"/>
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                           id="a42"
                           x3="7.54534"
                           xFract="0.56996803"
                           y3="2.87044"
                           yFract="0.3199959"
                           z3="5.87627"
                           zFract="0.2504976"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82319"
                           xFract="0.81923824"
                           y3="0.60599"
                           yFract="0.06755561"
                           z3="5.83144"
                           zFract="0.24847852"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09324"
                           xFract="0.81705536"
                           y3="2.85611"
                           yFract="0.31839839"
                           z3="6.00882"
                           zFract="0.24941922"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41727"
                           xFract="0.64720543"
                           y3="1.25662"
                           yFract="0.14008767"
                           z3="7.8472"
                           zFract="0.34649095"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72132"
                           xFract="0.6477294"
                           y3="3.51718"
                           yFract="0.3920943"
                           z3="8.15012"
                           zFract="0.35323527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99556"
                           xFract="0.89630413"
                           y3="1.25897"
                           yFract="0.14034965"
                           z3="8.00647"
                           zFract="0.34655685"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29753"
                           xFract="0.89689858"
                           y3="3.51464"
                           yFract="0.39181114"
                           z3="8.21914"
                           zFract="0.34906009"/>
                     <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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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" 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 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" 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 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</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="1.06633"
                           xFract="0.06918343"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.3493"
                           zFract="0.24812106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3269"
                           xFract="0.06636849"
                           y3="2.85534"
                           yFract="0.31831255"
                           z3="5.52835"
                           zFract="0.24917641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64952"
                           xFract="0.31878522"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.5010"
                           zFract="0.24781679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95873"
                           xFract="0.32085862"
                           y3="2.8538"
                           yFract="0.31814087"
                           z3="5.68487"
                           zFract="0.24896466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2328"
                           xFract="0.1450676"
                           y3="1.27433"
                           yFract="0.14206197"
                           z3="7.53814"
                           zFract="0.34684917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50312"
                           xFract="0.14377045"
                           y3="3.50897"
                           yFract="0.39117905"
                           z3="7.68131"
                           zFract="0.34620196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81096"
                           xFract="0.39509443"
                           y3="1.25974"
                           yFract="0.14043548"
                           z3="7.68816"
                           zFract="0.34650761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07471"
                           xFract="0.39403403"
                           y3="3.47868"
                           yFract="0.38780233"
                           z3="7.88287"
                           zFract="0.34833566"/>
                     <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="3.64605"
                           xFract="0.0702185"
                           y3="5.08229"
                           yFract="0.56657235"
                           z3="5.67577"
                           zFract="0.24860153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9379"
                           xFract="0.07064157"
                           y3="7.32343"
                           yFract="0.81641405"
                           z3="5.84299"
                           zFract="0.24901528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2337"
                           xFract="0.32032693"
                           y3="5.08275"
                           yFract="0.56662364"
                           z3="5.84349"
                           zFract="0.24904199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51483"
                           xFract="0.31977873"
                           y3="7.32272"
                           yFract="0.8163349"
                           z3="6.01037"
                           zFract="0.2494726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79169"
                           xFract="0.14283859"
                           y3="5.7688"
                           yFract="0.64310431"
                           z3="7.8528"
                           zFract="0.34679529"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09349"
                           xFract="0.14320115"
                           y3="8.02835"
                           yFract="0.89499835"
                           z3="8.01668"
                           zFract="0.34699211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38039"
                           xFract="0.39068122"
                           y3="5.81189"
                           yFract="0.64790797"
                           z3="8.05411"
                           zFract="0.34874529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69526"
                           xFract="0.39537362"
                           y3="8.01622"
                           yFract="0.8936461"
                           z3="8.17011"
                           zFract="0.34673909"/>
                     <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="6.23923"
                           xFract="0.56901004"
                           y3="0.61411"
                           yFract="0.06846082"
                           z3="5.66954"
                           zFract="0.24828748"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54257"
                           xFract="0.56985187"
                           y3="2.86771"
                           yFract="0.31969156"
                           z3="5.87491"
                           zFract="0.25044603"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.81948794"
                           y3="0.60447"
                           yFract="0.06738616"
                           z3="5.82803"
                           zFract="0.24831534"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09261"
                           xFract="0.81683286"
                           y3="2.85902"
                           yFract="0.3187228"
                           z3="6.00675"
                           zFract="0.24931858"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41634"
                           xFract="0.64736264"
                           y3="1.25217"
                           yFract="0.13959158"
                           z3="7.84534"
                           zFract="0.34641337"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71602"
                           xFract="0.64725706"
                           y3="3.51646"
                           yFract="0.39201404"
                           z3="8.14304"
                           zFract="0.35291794"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99179"
                           xFract="0.89597691"
                           y3="1.2583"
                           yFract="0.14027495"
                           z3="8.00353"
                           zFract="0.34643023"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29765"
                           xFract="0.89698737"
                           y3="3.51325"
                           yFract="0.39165619"
                           z3="8.22879"
                           zFract="0.34951706"/>
                     <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="8.80443"
                           xFract="0.56820672"
                           y3="5.09389"
                           yFract="0.56786552"
                           z3="6.01287"
                           zFract="0.24959171"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10469"
                           xFract="0.5703679"
                           y3="7.31837"
                           yFract="0.81584997"
                           z3="6.17006"
                           zFract="0.24953611"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40466"
                           xFract="0.81941347"
                           y3="5.09647"
                           yFract="0.56815314"
                           z3="6.13665"
                           zFract="0.24792058"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69362"
                           xFract="0.81948222"
                           y3="7.33896"
                           yFract="0.81814533"
                           z3="6.30718"
                           zFract="0.24849649"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01676"
                           xFract="0.64748828"
                           y3="5.77653"
                           yFract="0.64396605"
                           z3="8.22183"
                           zFract="0.34910499"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28106"
                           xFract="0.64574192"
                           y3="8.00878"
                           yFract="0.89281669"
                           z3="8.3343"
                           zFract="0.34703165"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59706"
                           xFract="0.89677072"
                           y3="5.77907"
                           yFract="0.64424921"
                           z3="8.32321"
                           zFract="0.34643529"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86245"
                           xFract="0.89533575"
                           y3="8.00761"
                           yFract="0.89268626"
                           z3="8.5052"
                           zFract="0.34764284"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.81091"
                           xFract="0.4173945"
                           y3="4.33953"
                           yFract="0.48376967"
                           z3="10.26002"
                           zFract="0.45685528"/>
                     <atom elementType="H"
                           id="a66"
                           x3="10.03459"
                           xFract="0.73344307"
                           y3="4.2597"
                           yFract="0.47487024"
                           z3="9.09685"
                           zFract="0.39284365"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61087"
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                           z3="5.34808"
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                           y3="2.85481"
                           yFract="0.31825347"
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                           y3="0.61262"
                           yFract="0.06829472"
                           z3="5.50085"
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                           y3="2.85368"
                           yFract="0.3181275"
                           z3="5.68578"
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                           z3="7.53789"
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                           yFract="0.39121138"
                           z3="7.68182"
                           zFract="0.3462297"/>
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                           xFract="0.3950423"
                           y3="1.25953"
                           yFract="0.14041207"
                           z3="7.68854"
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                           z3="7.88246"
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                           yFract="0.66843362"
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                           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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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.81639956"
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                           yFract="0.56671839"
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                           y3="7.32279"
                           yFract="0.81634271"
                           z3="6.01003"
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                           yFract="0.64296607"
                           z3="7.85383"
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                           z3="8.01662"
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                           yFract="0.64809303"
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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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                           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="1.0664"
                           xFract="0.06911634"
                           y3="0.61167"
                           yFract="0.06818881"
                           z3="5.34863"
                           zFract="0.24808705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32671"
                           xFract="0.06630959"
                           y3="2.85607"
                           yFract="0.31839393"
                           z3="5.52932"
                           zFract="0.24922147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6508"
                           xFract="0.3190028"
                           y3="0.61047"
                           yFract="0.06805504"
                           z3="5.50012"
                           zFract="0.24777443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95809"
                           xFract="0.32076233"
                           y3="2.85442"
                           yFract="0.31820999"
                           z3="5.68599"
                           zFract="0.24901828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23239"
                           xFract="0.14497077"
                           y3="1.27536"
                           yFract="0.1421768"
                           z3="7.53786"
                           zFract="0.34683543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50196"
                           xFract="0.14352226"
                           y3="3.51142"
                           yFract="0.39145218"
                           z3="7.68292"
                           zFract="0.34627712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80984"
                           xFract="0.39512222"
                           y3="1.25729"
                           yFract="0.14016236"
                           z3="7.6897"
                           zFract="0.34658754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07588"
                           xFract="0.39418155"
                           y3="3.47806"
                           yFract="0.38773322"
                           z3="7.88379"
                           zFract="0.3483767"/>
                     <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="3.64582"
                           xFract="0.07007354"
                           y3="5.0845"
                           yFract="0.56681873"
                           z3="5.67776"
                           zFract="0.24869233"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9369"
                           xFract="0.07032223"
                           y3="7.32744"
                           yFract="0.81686109"
                           z3="5.84054"
                           zFract="0.24889595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2337"
                           xFract="0.32018532"
                           y3="5.0853"
                           yFract="0.56690791"
                           z3="5.84453"
                           zFract="0.24908677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51569"
                           xFract="0.31990851"
                           y3="7.32188"
                           yFract="0.81624126"
                           z3="6.01085"
                           zFract="0.24949416"/>
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                           id="a29"
                           x3="4.79182"
                           xFract="0.14291723"
                           y3="5.76761"
                           yFract="0.64297165"
                           z3="7.8555"
                           zFract="0.34692421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09408"
                           xFract="0.14309159"
                           y3="8.03135"
                           yFract="0.89533279"
                           z3="8.01532"
                           zFract="0.34692127"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38239"
                           xFract="0.39077571"
                           y3="5.81367"
                           yFract="0.64810641"
                           z3="8.05476"
                           zFract="0.34876719"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69636"
                           xFract="0.39542386"
                           y3="8.01723"
                           yFract="0.8937587"
                           z3="8.16988"
                           zFract="0.34672339"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56877381"
                           y3="0.61302"
                           yFract="0.06833931"
                           z3="5.6662"
                           zFract="0.24814068"/>
                     <atom elementType="Cu"
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                           xFract="0.56998541"
                           y3="2.86722"
                           yFract="0.31963693"
                           z3="5.87289"
                           zFract="0.25034843"/>
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                           xFract="0.81953205"
                           y3="0.60519"
                           yFract="0.06746642"
                           z3="5.82876"
                           zFract="0.24834605"/>
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                           xFract="0.81685061"
                           y3="2.86018"
                           yFract="0.31885212"
                           z3="6.00245"
                           zFract="0.24911144"/>
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                           xFract="0.64718692"
                           y3="1.25241"
                           yFract="0.13961834"
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                           zFract="0.34629758"/>
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                           y3="3.51738"
                           yFract="0.3921166"
                           z3="8.1396"
                           zFract="0.35275958"/>
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                           xFract="0.89595648"
                           y3="1.25872"
                           yFract="0.14032178"
                           z3="8.0044"
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                           yFract="0.39193377"
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                           zFract="0.34952037"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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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"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.06664"
                           xFract="0.06909067"
                           y3="0.61255"
                           yFract="0.06828691"
                           z3="5.34924"
                           zFract="0.24811365"/>
                     <atom elementType="Cu"
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                           x3="2.32707"
                           xFract="0.06626775"
                           y3="2.85745"
                           yFract="0.31854778"
                           z3="5.52784"
                           zFract="0.24914835"/>
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                           id="a11"
                           x3="3.65128"
                           xFract="0.3191808"
                           y3="0.6081"
                           yFract="0.06779083"
                           z3="5.4993"
                           zFract="0.24773834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95718"
                           xFract="0.32062883"
                           y3="2.85524"
                           yFract="0.31830141"
                           z3="5.68623"
                           zFract="0.24903085"/>
                     <atom elementType="Cu"
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                           x3="2.2310"
                           xFract="0.14482308"
                           y3="1.2756"
                           yFract="0.14220355"
                           z3="7.53783"
                           zFract="0.34683763"/>
                     <atom elementType="Cu"
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                           x3="3.50228"
                           xFract="0.14342159"
                           y3="3.51379"
                           yFract="0.39171639"
                           z3="7.68414"
                           zFract="0.34632977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80933"
                           xFract="0.39521008"
                           y3="1.25482"
                           yFract="0.139887"
                           z3="7.69097"
                           zFract="0.34665302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07751"
                           xFract="0.39433856"
                           y3="3.47807"
                           yFract="0.38773433"
                           z3="7.88525"
                           zFract="0.34844082"/>
                     <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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                           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="3.64589"
                           xFract="0.07002477"
                           y3="5.0855"
                           yFract="0.5669302"
                           z3="5.67895"
                           zFract="0.24874656"/>
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                           id="a26"
                           x3="4.93515"
                           xFract="0.06989984"
                           y3="7.3320"
                           yFract="0.81736943"
                           z3="5.83966"
                           zFract="0.24885189"/>
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                           id="a27"
                           x3="6.23431"
                           xFract="0.320141"
                           y3="5.08716"
                           yFract="0.56711526"
                           z3="5.84539"
                           zFract="0.24912245"/>
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                           id="a28"
                           x3="7.51616"
                           xFract="0.32001058"
                           y3="7.32086"
                           yFract="0.81612755"
                           z3="6.01175"
                           zFract="0.24953694"/>
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                           id="a29"
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                           xFract="0.1428704"
                           y3="5.76767"
                           yFract="0.64297834"
                           z3="7.85734"
                           zFract="0.34701216"/>
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                           x3="6.0938"
                           xFract="0.1429418"
                           y3="8.03356"
                           yFract="0.89557916"
                           z3="8.01389"
                           zFract="0.34685097"/>
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                           x3="7.38444"
                           xFract="0.3909661"
                           y3="5.81381"
                           yFract="0.64812201"
                           z3="8.05655"
                           zFract="0.34884544"/>
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                           x3="8.69779"
                           xFract="0.39556987"
                           y3="8.01709"
                           yFract="0.89374309"
                           z3="8.16914"
                           zFract="0.3466846"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           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"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.23467"
                           xFract="0.56869975"
                           y3="0.61176"
                           yFract="0.06819884"
                           z3="5.66552"
                           zFract="0.24811503"/>
                     <atom elementType="Cu"
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                           x3="7.54481"
                           xFract="0.5700784"
                           y3="2.86753"
                           yFract="0.31967149"
                           z3="5.87205"
                           zFract="0.25030502"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82547"
                           xFract="0.81944475"
                           y3="0.60624"
                           yFract="0.06758348"
                           z3="5.8299"
                           zFract="0.24839891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09471"
                           xFract="0.81700865"
                           y3="2.85951"
                           yFract="0.31877742"
                           z3="6.00054"
                           zFract="0.2490189"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41311"
                           xFract="0.64694768"
                           y3="1.25402"
                           yFract="0.13979782"
                           z3="7.84065"
                           zFract="0.34619847"/>
                     <atom elementType="Cu"
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                           x3="8.71283"
                           xFract="0.64688039"
                           y3="3.51769"
                           yFract="0.39215116"
                           z3="8.13757"
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                           x3="9.99324"
                           xFract="0.89600601"
                           y3="1.2603"
                           yFract="0.14049791"
                           z3="8.00537"
                           zFract="0.34650946"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" 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 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06959"
                           xFract="0.06924034"
                           y3="0.61499"
                           yFract="0.06855892"
                           z3="5.34994"
                           zFract="0.24813406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33101"
                           xFract="0.06656365"
                           y3="2.85898"
                           yFract="0.31871834"
                           z3="5.52711"
                           zFract="0.2491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64832"
                           xFract="0.31892966"
                           y3="0.60747"
                           yFract="0.0677206"
                           z3="5.50043"
                           zFract="0.24780121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95711"
                           xFract="0.32059596"
                           y3="2.85571"
                           yFract="0.3183538"
                           z3="5.68964"
                           zFract="0.24919104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23188"
                           xFract="0.14464493"
                           y3="1.28034"
                           yFract="0.14273197"
                           z3="7.5355"
                           zFract="0.34671731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50081"
                           xFract="0.14338444"
                           y3="3.5119"
                           yFract="0.39150569"
                           z3="7.68424"
                           zFract="0.34634188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80923"
                           xFract="0.39499051"
                           y3="1.2586"
                           yFract="0.1403084"
                           z3="7.69079"
                           zFract="0.34663851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07901"
                           xFract="0.39455797"
                           y3="3.47673"
                           yFract="0.38758495"
                           z3="7.88452"
                           zFract="0.34840431"/>
                     <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="3.64968"
                           xFract="0.07023065"
                           y3="5.08839"
                           yFract="0.56725238"
                           z3="5.68005"
                           zFract="0.24878266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93277"
                           xFract="0.06956816"
                           y3="7.33383"
                           yFract="0.81757344"
                           z3="5.84214"
                           zFract="0.24897264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2321"
                           xFract="0.31979965"
                           y3="5.08946"
                           yFract="0.56737166"
                           z3="5.8482"
                           zFract="0.24925748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51263"
                           xFract="0.31968879"
                           y3="7.32051"
                           yFract="0.81608853"
                           z3="6.01282"
                           zFract="0.24959816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79398"
                           xFract="0.14287392"
                           y3="5.77215"
                           yFract="0.64347777"
                           z3="7.85843"
                           zFract="0.34704854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09246"
                           xFract="0.14278228"
                           y3="8.0341"
                           yFract="0.89563936"
                           z3="8.01059"
                           zFract="0.34669834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38853"
                           xFract="0.39115044"
                           y3="5.81761"
                           yFract="0.64854564"
                           z3="8.05794"
                           zFract="0.34889283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69689"
                           xFract="0.39558449"
                           y3="8.01526"
                           yFract="0.89353908"
                           z3="8.16973"
                           zFract="0.34671808"/>
                     <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="6.23485"
                           xFract="0.56876546"
                           y3="0.61089"
                           yFract="0.06810186"
                           z3="5.66934"
                           zFract="0.24829607"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54215"
                           xFract="0.56962413"
                           y3="2.87108"
                           yFract="0.32006724"
                           z3="5.87211"
                           zFract="0.2503096"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82008"
                           xFract="0.81882655"
                           y3="0.60799"
                           yFract="0.06777857"
                           z3="5.83107"
                           zFract="0.24846671"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09608"
                           xFract="0.81732266"
                           y3="2.85624"
                           yFract="0.31841289"
                           z3="5.99965"
                           zFract="0.24897844"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41172"
                           xFract="0.64679777"
                           y3="1.2543"
                           yFract="0.13982903"
                           z3="7.83819"
                           zFract="0.34608602"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70713"
                           xFract="0.64649267"
                           y3="3.51475"
                           yFract="0.39182341"
                           z3="8.12924"
                           zFract="0.35229579"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99097"
                           xFract="0.89560777"
                           y3="1.26352"
                           yFract="0.14085688"
                           z3="8.00684"
                           zFract="0.34657995"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28748"
                           xFract="0.89581549"
                           y3="3.51665"
                           yFract="0.39203522"
                           z3="8.21505"
                           zFract="0.34889289"/>
                     <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="8.80144"
                           xFract="0.56789437"
                           y3="5.09431"
                           yFract="0.56791234"
                           z3="6.0083"
                           zFract="0.24938416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10055"
                           xFract="0.57028701"
                           y3="7.31262"
                           yFract="0.81520896"
                           z3="6.17017"
                           zFract="0.24956285"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40517"
                           xFract="0.81953107"
                           y3="5.09524"
                           yFract="0.56801602"
                           z3="6.12973"
                           zFract="0.24759489"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6833"
                           xFract="0.81860126"
                           y3="7.33686"
                           yFract="0.81791123"
                           z3="6.31106"
                           zFract="0.24871271"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01634"
                           xFract="0.64787749"
                           y3="5.76879"
                           yFract="0.64310319"
                           z3="8.21564"
                           zFract="0.34882728"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27726"
                           xFract="0.64554174"
                           y3="8.00577"
                           yFract="0.89248114"
                           z3="8.33543"
                           zFract="0.34710092"/>
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                  <formula concise="HCu64I">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           y3="1.51089"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61539"
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                           z3="5.34984"
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                           y3="2.85944"
                           yFract="0.31876962"
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                           zFract="0.24906442"/>
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                           y3="0.60787"
                           yFract="0.06776519"
                           z3="5.50098"
                           zFract="0.2478265"/>
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                           y3="2.85548"
                           yFract="0.31832816"
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                           zFract="0.24918325"/>
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                           yFract="0.14278436"
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                           y3="3.51161"
                           yFract="0.39147336"
                           z3="7.68415"
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                           y3="1.25965"
                           yFract="0.14042545"
                           z3="7.69068"
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                           y3="3.47763"
                           yFract="0.38768528"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.31971658"
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                           yFract="0.56740065"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06761"
                           xFract="0.0689612"
                           y3="0.61657"
                           yFract="0.06873506"
                           z3="5.34954"
                           zFract="0.24811828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33615"
                           xFract="0.06695833"
                           y3="2.86082"
                           yFract="0.31892346"
                           z3="5.52448"
                           zFract="0.2489581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64829"
                           xFract="0.31883847"
                           y3="0.60906"
                           yFract="0.06789785"
                           z3="5.50261"
                           zFract="0.24790143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95797"
                           xFract="0.32073185"
                           y3="2.85476"
                           yFract="0.3182479"
                           z3="5.6890"
                           zFract="0.24915997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23389"
                           xFract="0.14473427"
                           y3="1.28223"
                           yFract="0.14294266"
                           z3="7.5340"
                           zFract="0.34663763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50044"
                           xFract="0.14341254"
                           y3="3.51075"
                           yFract="0.39137749"
                           z3="7.68388"
                           zFract="0.34632789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80826"
                           xFract="0.39466296"
                           y3="1.26281"
                           yFract="0.14077773"
                           z3="7.69034"
                           zFract="0.34661306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0804"
                           xFract="0.39449242"
                           y3="3.48033"
                           yFract="0.38798627"
                           z3="7.89034"
                           zFract="0.3486687"/>
                     <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="3.65341"
                           xFract="0.07039352"
                           y3="5.09195"
                           yFract="0.56764925"
                           z3="5.68166"
                           zFract="0.24884187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92936"
                           xFract="0.06930517"
                           y3="7.33263"
                           yFract="0.81743967"
                           z3="5.84346"
                           zFract="0.24904672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22928"
                           xFract="0.31946986"
                           y3="5.09049"
                           yFract="0.56748649"
                           z3="5.84919"
                           zFract="0.24931057"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50752"
                           xFract="0.31905212"
                           y3="7.32308"
                           yFract="0.81637504"
                           z3="6.00974"
                           zFract="0.24946339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79664"
                           xFract="0.14297611"
                           y3="5.77494"
                           yFract="0.64378879"
                           z3="7.86339"
                           zFract="0.34727007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09042"
                           xFract="0.14240849"
                           y3="8.03728"
                           yFract="0.89599386"
                           z3="8.01088"
                           zFract="0.34671259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3907"
                           xFract="0.39121859"
                           y3="5.82016"
                           yFract="0.64882991"
                           z3="8.0573"
                           zFract="0.34885213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69511"
                           xFract="0.39526472"
                           y3="8.01792"
                           yFract="0.89383562"
                           z3="8.17131"
                           zFract="0.34679327"/>
                     <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="6.23106"
                           xFract="0.56839188"
                           y3="0.61102"
                           yFract="0.06811635"
                           z3="5.67048"
                           zFract="0.24836054"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53673"
                           xFract="0.56892473"
                           y3="2.87424"
                           yFract="0.32041952"
                           z3="5.86993"
                           zFract="0.25021717"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81735"
                           xFract="0.81855044"
                           y3="0.60821"
                           yFract="0.06780309"
                           z3="5.82871"
                           zFract="0.24836294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09475"
                           xFract="0.81730627"
                           y3="2.85422"
                           yFract="0.3181877"
                           z3="5.99581"
                           zFract="0.2488046"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41047"
                           xFract="0.6467769"
                           y3="1.2525"
                           yFract="0.13962837"
                           z3="7.84174"
                           zFract="0.34626002"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70182"
                           xFract="0.6461171"
                           y3="3.51227"
                           yFract="0.39154694"
                           z3="8.11864"
                           zFract="0.35181547"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98474"
                           xFract="0.89510662"
                           y3="1.2617"
                           yFract="0.14065398"
                           z3="8.00615"
                           zFract="0.34656843"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28242"
                           xFract="0.89530804"
                           y3="3.51698"
                           yFract="0.39207201"
                           z3="8.21075"
                           zFract="0.3487042"/>
                     <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="8.80005"
                           xFract="0.56787607"
                           y3="5.09222"
                           yFract="0.56767935"
                           z3="6.00537"
                           zFract="0.24925352"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09647"
                           xFract="0.56985986"
                           y3="7.31321"
                           yFract="0.81527473"
                           z3="6.16789"
                           zFract="0.24946614"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40911"
                           xFract="0.81992359"
                           y3="5.09503"
                           yFract="0.56799261"
                           z3="6.12829"
                           zFract="0.24751598"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68017"
                           xFract="0.81824483"
                           y3="7.33783"
                           yFract="0.81801936"
                           z3="6.30999"
                           zFract="0.24866968"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01299"
                           xFract="0.64819505"
                           y3="5.75724"
                           yFract="0.6418156"
                           z3="8.21087"
                           zFract="0.34863133"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27256"
                           xFract="0.64518182"
                           y3="8.00407"
                           yFract="0.89229162"
                           z3="8.33849"
                           zFract="0.3472616"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59246"
                           xFract="0.89681696"
                           y3="5.77023"
                           yFract="0.64326373"
                           z3="8.32814"
                           zFract="0.34669578"/>
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                           id="a64"
                           x3="13.8516"
                           xFract="0.89427972"
                           y3="8.00774"
                           yFract="0.89270075"
                           z3="8.5025"
                           zFract="0.34754663"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.67179"
                           xFract="0.39521981"
                           y3="4.49668"
                           yFract="0.50128871"
                           z3="10.26547"
                           zFract="0.45725122"/>
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                           id="a66"
                           x3="9.99495"
                           xFract="0.73102788"
                           y3="4.23419"
                           yFract="0.47202639"
                           z3="9.08926"
                           zFract="0.39264277"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06502"
                           xFract="0.06870918"
                           y3="0.6166"
                           yFract="0.06873841"
                           z3="5.34972"
                           zFract="0.24813419"/>
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                           x3="2.33478"
                           xFract="0.06680813"
                           y3="2.86114"
                           yFract="0.31895914"
                           z3="5.52439"
                           zFract="0.24895727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64881"
                           xFract="0.31887374"
                           y3="0.60933"
                           yFract="0.06792795"
                           z3="5.5019"
                           zFract="0.247866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9580"
                           xFract="0.32068755"
                           y3="2.85561"
                           yFract="0.31834265"
                           z3="5.68776"
                           zFract="0.2491"/>
                     <atom elementType="Cu"
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                           x3="2.23208"
                           xFract="0.14460096"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.53416"
                           zFract="0.34665165"/>
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                           id="a14"
                           x3="3.5006"
                           xFract="0.14334637"
                           y3="3.51222"
                           yFract="0.39154136"
                           z3="7.68349"
                           zFract="0.34630659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80863"
                           xFract="0.39470039"
                           y3="1.26278"
                           yFract="0.14077438"
                           z3="7.69135"
                           zFract="0.34665966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08122"
                           xFract="0.39445118"
                           y3="3.4825"
                           yFract="0.38822819"
                           z3="7.89383"
                           zFract="0.34882726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07038918"
                           y3="5.09168"
                           yFract="0.56761915"
                           z3="5.68236"
                           zFract="0.2488759"/>
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                           id="a26"
                           x3="4.92816"
                           xFract="0.06919139"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84385"
                           zFract="0.24906864"/>
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                           x3="6.22941"
                           xFract="0.31948354"
                           y3="5.09047"
                           yFract="0.56748426"
                           z3="5.84861"
                           zFract="0.24928288"/>
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                           id="a28"
                           x3="7.50714"
                           xFract="0.31895875"
                           y3="7.3241"
                           yFract="0.81648875"
                           z3="6.00885"
                           zFract="0.24942082"/>
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                           id="a29"
                           x3="4.79596"
                           xFract="0.14292871"
                           y3="5.77461"
                           yFract="0.64375201"
                           z3="7.8676"
                           zFract="0.34747108"/>
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                           id="a30"
                           x3="6.0898"
                           xFract="0.14222028"
                           y3="8.03959"
                           yFract="0.89625138"
                           z3="8.01204"
                           zFract="0.34676521"/>
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                           id="a31"
                           x3="7.39092"
                           xFract="0.39121154"
                           y3="5.82067"
                           yFract="0.64888676"
                           z3="8.05447"
                           zFract="0.34871721"/>
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                           x3="8.69505"
                           xFract="0.39517284"
                           y3="8.01947"
                           yFract="0.89400841"
                           z3="8.17075"
                           zFract="0.34676445"/>
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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"
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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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.23015"
                           xFract="0.56831391"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.66972"
                           zFract="0.24832763"/>
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                           x3="7.53536"
                           xFract="0.56891058"
                           y3="2.87211"
                           yFract="0.32018207"
                           z3="5.87045"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
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               <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>
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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="1.04172"
                           xFract="0.06644079"
                           y3="0.61689"
                           yFract="0.06877074"
                           z3="5.35127"
                           zFract="0.24827402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32238"
                           xFract="0.06544789"
                           y3="2.86405"
                           yFract="0.31928354"
                           z3="5.52358"
                           zFract="0.24895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65348"
                           xFract="0.31919189"
                           y3="0.61173"
                           yFract="0.0681955"
                           z3="5.4955"
                           zFract="0.24754676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9582"
                           xFract="0.3202804"
                           y3="2.86329"
                           yFract="0.31919882"
                           z3="5.67659"
                           zFract="0.24855994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21579"
                           xFract="0.14339669"
                           y3="1.27481"
                           yFract="0.14211548"
                           z3="7.53564"
                           zFract="0.34677958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50201"
                           xFract="0.14274966"
                           y3="3.52542"
                           yFract="0.3930129"
                           z3="7.68001"
                           zFract="0.34611639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81194"
                           xFract="0.39503257"
                           y3="1.26256"
                           yFract="0.14074986"
                           z3="7.70044"
                           zFract="0.34707907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08857"
                           xFract="0.39407992"
                           y3="3.50198"
                           yFract="0.39039981"
                           z3="7.92528"
                           zFract="0.35025637"/>
                     <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="3.65144"
                           xFract="0.0703508"
                           y3="5.08929"
                           yFract="0.56735271"
                           z3="5.68869"
                           zFract="0.24918345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91741"
                           xFract="0.06817002"
                           y3="7.33227"
                           yFract="0.81739953"
                           z3="5.84738"
                           zFract="0.24926663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23055"
                           xFract="0.31960595"
                           y3="5.09025"
                           yFract="0.56745973"
                           z3="5.84334"
                           zFract="0.24903148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50363"
                           xFract="0.31810746"
                           y3="7.33332"
                           yFract="0.81751659"
                           z3="6.00087"
                           zFract="0.2490393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78982"
                           xFract="0.14249789"
                           y3="5.77168"
                           yFract="0.64342537"
                           z3="7.90544"
                           zFract="0.34927783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08417"
                           xFract="0.1405249"
                           y3="8.06032"
                           yFract="0.89856236"
                           z3="8.02251"
                           zFract="0.34724049"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39286"
                           xFract="0.39114196"
                           y3="5.8253"
                           yFract="0.64940291"
                           z3="8.02904"
                           zFract="0.34750487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69448"
                           xFract="0.39434753"
                           y3="8.03334"
                           yFract="0.89555463"
                           z3="8.16566"
                           zFract="0.34650293"/>
                     <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="6.22196"
                           xFract="0.56761274"
                           y3="0.60921"
                           yFract="0.06791457"
                           z3="5.66287"
                           zFract="0.24803101"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52299"
                           xFract="0.56877993"
                           y3="2.85293"
                           yFract="0.31804389"
                           z3="5.87515"
                           zFract="0.25053853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8199"
                           xFract="0.81904738"
                           y3="0.6037"
                           yFract="0.06730032"
                           z3="5.81523"
                           zFract="0.24772754"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09301"
                           xFract="0.81690374"
                           y3="2.85844"
                           yFract="0.31865814"
                           z3="5.97434"
                           zFract="0.24779027"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38855"
                           xFract="0.6443487"
                           y3="1.25807"
                           yFract="0.14024931"
                           z3="7.86036"
                           zFract="0.34719189"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69564"
                           xFract="0.64597784"
                           y3="3.50402"
                           yFract="0.39062723"
                           z3="8.07896"
                           zFract="0.34997618"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97245"
                           xFract="0.89474325"
                           y3="1.24685"
                           yFract="0.13899851"
                           z3="7.99425"
                           zFract="0.34606761"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28418"
                           xFract="0.8968831"
                           y3="3.49168"
                           yFract="0.38925157"
                           z3="8.22507"
                           zFract="0.34941655"/>
                     <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="8.7966"
                           xFract="0.56714942"
                           y3="5.0993"
                           yFract="0.56846863"
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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="5.52397"
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                           y3="0.61058"
                           yFract="0.0680673"
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                           yFract="0.31878857"
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                           z3="7.69609"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.0524"
                           xFract="0.06748205"
                           y3="0.61673"
                           yFract="0.0687529"
                           z3="5.35051"
                           zFract="0.24820763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32793"
                           xFract="0.06606379"
                           y3="2.86262"
                           yFract="0.31912413"
                           z3="5.52407"
                           zFract="0.24895948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65118"
                           xFract="0.31902065"
                           y3="0.61081"
                           yFract="0.06809294"
                           z3="5.49844"
                           zFract="0.24769355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95802"
                           xFract="0.32045514"
                           y3="2.85983"
                           yFract="0.3188131"
                           z3="5.68191"
                           zFract="0.24881707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22322"
                           xFract="0.14394276"
                           y3="1.27791"
                           yFract="0.14246107"
                           z3="7.53493"
                           zFract="0.34671948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50133"
                           xFract="0.14302489"
                           y3="3.51928"
                           yFract="0.39232841"
                           z3="7.68151"
                           zFract="0.34619933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8104"
                           xFract="0.39486871"
                           y3="1.26283"
                           yFract="0.14077996"
                           z3="7.69629"
                           zFract="0.34688739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08525"
                           xFract="0.394256"
                           y3="3.49303"
                           yFract="0.38940207"
                           z3="7.91091"
                           zFract="0.34960336"/>
                     <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="3.65232"
                           xFract="0.07037534"
                           y3="5.09038"
                           yFract="0.56747423"
                           z3="5.6858"
                           zFract="0.24904283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92236"
                           xFract="0.06865129"
                           y3="7.33222"
                           yFract="0.81739396"
                           z3="5.84604"
                           zFract="0.24918925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22994"
                           xFract="0.31954088"
                           y3="5.09036"
                           yFract="0.567472"
                           z3="5.84582"
                           zFract="0.24914999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50514"
                           xFract="0.31847832"
                           y3="7.32927"
                           yFract="0.8170651"
                           z3="6.0045"
                           zFract="0.24921286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79267"
                           xFract="0.14269564"
                           y3="5.77308"
                           yFract="0.64358144"
                           z3="7.88862"
                           zFract="0.34847422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08669"
                           xFract="0.14129938"
                           y3="8.05076"
                           yFract="0.89749661"
                           z3="8.01774"
                           zFract="0.34702428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39205"
                           xFract="0.39117528"
                           y3="5.82329"
                           yFract="0.64917884"
                           z3="8.04035"
                           zFract="0.34804382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69453"
                           xFract="0.39469554"
                           y3="8.02716"
                           yFract="0.89486569"
                           z3="8.16792"
                           zFract="0.34661967"/>
                     <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="6.22576"
                           xFract="0.56794286"
                           y3="0.60988"
                           yFract="0.06798926"
                           z3="5.66609"
                           zFract="0.24817075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52856"
                           xFract="0.5688369"
                           y3="2.8616"
                           yFract="0.31901042"
                           z3="5.87315"
                           zFract="0.25041368"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81862"
                           xFract="0.8188198"
                           y3="0.60557"
                           yFract="0.06750878"
                           z3="5.82088"
                           zFract="0.24799451"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09372"
                           xFract="0.81706399"
                           y3="2.85679"
                           yFract="0.3184742"
                           z3="5.98308"
                           zFract="0.24820307"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39732"
                           xFract="0.64532639"
                           y3="1.25573"
                           yFract="0.13998845"
                           z3="7.85272"
                           zFract="0.34681027"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69841"
                           xFract="0.64605624"
                           y3="3.50743"
                           yFract="0.39100738"
                           z3="8.09474"
                           zFract="0.35070651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97725"
                           xFract="0.89486183"
                           y3="1.25307"
                           yFract="0.13969191"
                           z3="7.99908"
                           zFract="0.34627111"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28337"
                           xFract="0.89622728"
                           y3="3.50208"
                           yFract="0.39041096"
                           z3="8.21932"
                           zFract="0.34913041"/>
                     <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="8.79795"
                           xFract="0.56743985"
                           y3="5.09642"
                           yFract="0.56814756"
                           z3="5.99975"
                           zFract="0.24898758"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09326"
                           xFract="0.56931245"
                           y3="7.31748"
                           yFract="0.81575075"
                           z3="6.17391"
                           zFract="0.24975211"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40697"
                           xFract="0.81957235"
                           y3="5.09763"
                           yFract="0.56828245"
                           z3="6.13046"
                           zFract="0.24762013"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68306"
                           xFract="0.81845533"
                           y3="7.33907"
                           yFract="0.8181576"
                           z3="6.31153"
                           zFract="0.24873188"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00539"
                           xFract="0.64688398"
                           y3="5.76762"
                           yFract="0.64297276"
                           z3="8.20614"
                           zFract="0.34841291"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25708"
                           xFract="0.64439625"
                           y3="7.99127"
                           yFract="0.89086468"
                           z3="8.33748"
                           zFract="0.34728003"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59606"
                           xFract="0.8967829"
                           y3="5.77711"
                           yFract="0.64403071"
                           z3="8.31698"
                           zFract="0.34614771"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84222"
                           xFract="0.89326805"
                           y3="8.00963"
                           yFract="0.89291145"
                           z3="8.50878"
                           zFract="0.34786664"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.52668"
                           xFract="0.37389603"
                           y3="4.62808"
                           yFract="0.51593714"
                           z3="10.26185"
                           zFract="0.45727981"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.9795"
                           xFract="0.73001254"
                           y3="4.22558"
                           yFract="0.47106655"
                           z3="9.07267"
                           zFract="0.39191952"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           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="0.61665"
                           yFract="0.06874398"
                           z3="5.35047"
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                           xFract="0.06595873"
                           y3="2.86251"
                           yFract="0.31911186"
                           z3="5.52438"
                           zFract="0.2489776"/>
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                           x3="3.6510"
                           xFract="0.31896493"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.49805"
                           zFract="0.24767453"/>
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                           xFract="0.3203964"
                           y3="2.86047"
                           yFract="0.31888444"
                           z3="5.68183"
                           zFract="0.24881292"/>
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                           xFract="0.14385253"
                           y3="1.27762"
                           yFract="0.14242874"
                           z3="7.53492"
                           zFract="0.34672267"/>
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                           xFract="0.14299394"
                           y3="3.51982"
                           yFract="0.39238861"
                           z3="7.68104"
                           zFract="0.3461763"/>
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                           xFract="0.39485392"
                           y3="1.26334"
                           yFract="0.14083681"
                           z3="7.69689"
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                           y3="3.49418"
                           yFract="0.38953027"
                           z3="7.91298"
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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"
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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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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81732596"
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                           zFract="0.24924195"/>
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                           xFract="0.31952196"
                           y3="5.09037"
                           yFract="0.56747311"
                           z3="5.84568"
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                           y3="7.33035"
                           yFract="0.81718549"
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                           yFract="0.64358144"
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                           y3="8.05188"
                           yFract="0.89762147"
                           z3="8.01847"
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                           y3="5.82392"
                           yFract="0.64924907"
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                           y3="8.02856"
                           yFract="0.89502176"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           z3="1.74864"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <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>
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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="1.04245"
                           xFract="0.06654967"
                           y3="0.6162"
                           yFract="0.06869381"
                           z3="5.35025"
                           zFract="0.24822497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31983"
                           xFract="0.06532468"
                           y3="2.86183"
                           yFract="0.31903606"
                           z3="5.52625"
                           zFract="0.24908696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64989"
                           xFract="0.31862774"
                           y3="0.61564"
                           yFract="0.06863139"
                           z3="5.49571"
                           zFract="0.24756049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95635"
                           xFract="0.32004215"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.68131"
                           zFract="0.24878604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21551"
                           xFract="0.14331187"
                           y3="1.27585"
                           yFract="0.14223142"
                           z3="7.53484"
                           zFract="0.34674093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50128"
                           xFract="0.14280959"
                           y3="3.52307"
                           yFract="0.39275092"
                           z3="7.67817"
                           zFract="0.34603567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81136"
                           xFract="0.39476493"
                           y3="1.26637"
                           yFract="0.1411746"
                           z3="7.70053"
                           zFract="0.34707862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08947"
                           xFract="0.39421857"
                           y3="3.50105"
                           yFract="0.39029613"
                           z3="7.92539"
                           zFract="0.35026051"/>
                     <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="3.65296"
                           xFract="0.07050717"
                           y3="5.08912"
                           yFract="0.56733376"
                           z3="5.68883"
                           zFract="0.24918595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91818"
                           xFract="0.0684849"
                           y3="7.32794"
                           yFract="0.81691683"
                           z3="5.85347"
                           zFract="0.24955878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2286"
                           xFract="0.31940635"
                           y3="5.09045"
                           yFract="0.56748203"
                           z3="5.84484"
                           zFract="0.2491075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50162"
                           xFract="0.31771714"
                           y3="7.33685"
                           yFract="0.81791011"
                           z3="6.00052"
                           zFract="0.2490227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79085"
                           xFract="0.14252027"
                           y3="5.77307"
                           yFract="0.64358033"
                           z3="7.91602"
                           zFract="0.34977138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0831"
                           xFract="0.14051643"
                           y3="8.05861"
                           yFract="0.89837173"
                           z3="8.02286"
                           zFract="0.34726294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39458"
                           xFract="0.39117717"
                           y3="5.82766"
                           yFract="0.64966601"
                           z3="8.02198"
                           zFract="0.34716309"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6899"
                           xFract="0.39370489"
                           y3="8.03694"
                           yFract="0.89595596"
                           z3="8.16429"
                           zFract="0.34644554"/>
                     <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="6.22326"
                           xFract="0.56782948"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.66485"
                           zFract="0.24812336"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52109"
                           xFract="0.5687201"
                           y3="2.8507"
                           yFract="0.31779529"
                           z3="5.87839"
                           zFract="0.2507005"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81483"
                           xFract="0.81854674"
                           y3="0.60389"
                           yFract="0.0673215"
                           z3="5.81759"
                           zFract="0.24785313"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09297"
                           xFract="0.81680213"
                           y3="2.8602"
                           yFract="0.31885435"
                           z3="5.97235"
                           zFract="0.24769362"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38302"
                           xFract="0.64387412"
                           y3="1.25699"
                           yFract="0.14012892"
                           z3="7.86081"
                           zFract="0.34723087"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70056"
                           xFract="0.64644177"
                           y3="3.50423"
                           yFract="0.39065064"
                           z3="8.06695"
                           zFract="0.34939537"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96687"
                           xFract="0.89407169"
                           y3="1.24923"
                           yFract="0.13926383"
                           z3="7.9928"
                           zFract="0.34601137"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28243"
                           xFract="0.89673227"
                           y3="3.49135"
                           yFract="0.38921478"
                           z3="8.22812"
                           zFract="0.34956596"/>
                     <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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                     <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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.03832"
                           xFract="0.06616266"
                           y3="0.61598"
                           yFract="0.06866929"
                           z3="5.35014"
                           zFract="0.24823207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31647"
                           xFract="0.06501821"
                           y3="2.8615"
                           yFract="0.31899927"
                           z3="5.52715"
                           zFract="0.24913964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64935"
                           xFract="0.31846392"
                           y3="0.61765"
                           yFract="0.06885546"
                           z3="5.49457"
                           zFract="0.24750494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95565"
                           xFract="0.31987009"
                           y3="2.86624"
                           yFract="0.31952768"
                           z3="5.68107"
                           zFract="0.2487736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21231"
                           xFract="0.1430503"
                           y3="1.27499"
                           yFract="0.14213555"
                           z3="7.5348"
                           zFract="0.34674971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50126"
                           xFract="0.14271992"
                           y3="3.52465"
                           yFract="0.39292706"
                           z3="7.67678"
                           zFract="0.34596755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81176"
                           xFract="0.39472196"
                           y3="1.26784"
                           yFract="0.14133847"
                           z3="7.70229"
                           zFract="0.34715799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09122"
                           xFract="0.39420281"
                           y3="3.50438"
                           yFract="0.39066736"
                           z3="7.9314"
                           zFract="0.35053327"/>
                     <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="3.65323"
                           xFract="0.07056215"
                           y3="5.0886"
                           yFract="0.56727579"
                           z3="5.69008"
                           zFract="0.24924498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91644"
                           xFract="0.06841555"
                           y3="7.32616"
                           yFract="0.81671839"
                           z3="5.85655"
                           zFract="0.24971199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22805"
                           xFract="0.31935096"
                           y3="5.09049"
                           yFract="0.56748649"
                           z3="5.84443"
                           zFract="0.24908969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50016"
                           xFract="0.31740164"
                           y3="7.33999"
                           yFract="0.81826016"
                           z3="5.99887"
                           zFract="0.24894387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79009"
                           xFract="0.14244736"
                           y3="5.77306"
                           yFract="0.64357921"
                           z3="7.92739"
                           zFract="0.35030968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08161"
                           xFract="0.14019137"
                           y3="8.06187"
                           yFract="0.89873515"
                           z3="8.02499"
                           zFract="0.34736222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39563"
                           xFract="0.39117816"
                           y3="5.82947"
                           yFract="0.64986779"
                           z3="8.01435"
                           zFract="0.34679728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68798"
                           xFract="0.39329384"
                           y3="8.0410"
                           yFract="0.89640857"
                           z3="8.16279"
                           zFract="0.34637358"/>
                     <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="6.22222"
                           xFract="0.56778226"
                           y3="0.60661"
                           yFract="0.06762472"
                           z3="5.66433"
                           zFract="0.24810344"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51799"
                           xFract="0.56867144"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.88057"
                           zFract="0.25081978"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81326"
                           xFract="0.81843384"
                           y3="0.60319"
                           yFract="0.06724346"
                           z3="5.81622"
                           zFract="0.24779423"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09266"
                           xFract="0.81669387"
                           y3="2.86161"
                           yFract="0.31901153"
                           z3="5.96789"
                           zFract="0.24748187"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37708"
                           xFract="0.6432705"
                           y3="1.25752"
                           yFract="0.140188"
                           z3="7.86417"
                           zFract="0.34740554"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70145"
                           xFract="0.6466011"
                           y3="3.50291"
                           yFract="0.39050349"
                           z3="8.05542"
                           zFract="0.34885137"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96256"
                           xFract="0.89374336"
                           y3="1.24764"
                           yFract="0.13908658"
                           z3="7.9902"
                           zFract="0.34590387"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28204"
                           xFract="0.89694168"
                           y3="3.4869"
                           yFract="0.3887187"
                           z3="8.23178"
                           zFract="0.34974709"/>
                     <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="8.79377"
                           xFract="0.56675091"
                           y3="5.10155"
                           yFract="0.56871945"
                           z3="5.9913"
                           zFract="0.24859266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09064"
                           xFract="0.56880319"
                           y3="7.32209"
                           yFract="0.81626467"
                           z3="6.17597"
                           zFract="0.2498491"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40047"
                           xFract="0.81879354"
                           y3="5.10034"
                           yFract="0.56858456"
                           z3="6.13452"
                           zFract="0.24782578"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68468"
                           xFract="0.8183998"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.31197"
                           zFract="0.24874157"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99516"
                           xFract="0.64558247"
                           y3="5.77325"
                           yFract="0.64360039"
                           z3="8.20439"
                           zFract="0.34835051"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24193"
                           xFract="0.64345433"
                           y3="7.98186"
                           yFract="0.88981566"
                           z3="8.33569"
                           zFract="0.34725506"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59466"
                           xFract="0.89617444"
                           y3="5.78563"
                           yFract="0.64498051"
                           z3="8.30379"
                           zFract="0.34551562"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8283"
                           xFract="0.89180031"
                           y3="8.01183"
                           yFract="0.8931567"
                           z3="8.51551"
                           zFract="0.34822044"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.28877"
                           xFract="0.33922982"
                           y3="4.83821"
                           yFract="0.53936238"
                           z3="10.25564"
                           zFract="0.45732256"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.95231"
                           xFract="0.72793676"
                           y3="4.21563"
                           yFract="0.46995733"
                           z3="9.04837"
                           zFract="0.39086886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61571"
                           yFract="0.06863919"
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                           y3="2.86119"
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                           y3="0.61917"
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                           z3="5.49471"
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                           yFract="0.31955778"
                           z3="5.6823"
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                           yFract="0.14219129"
                           z3="7.53456"
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                           yFract="0.39285125"
                           z3="7.67621"
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                           yFract="0.1415068"
                           z3="7.7024"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.81844521"
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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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                           xFract="0.16843459"
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                           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"
                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06607972"
                           y3="0.61488"
                           yFract="0.06854666"
                           z3="5.34921"
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                           xFract="0.06475316"
                           y3="2.86025"
                           yFract="0.31885992"
                           z3="5.52992"
                           zFract="0.24928231"/>
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                           x3="3.64523"
                           xFract="0.31772637"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.49511"
                           zFract="0.24753208"/>
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                           xFract="0.31951198"
                           y3="2.86731"
                           yFract="0.31964697"
                           z3="5.68601"
                           zFract="0.24901365"/>
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                           y3="1.27699"
                           yFract="0.14235851"
                           z3="7.53385"
                           zFract="0.34670516"/>
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                           xFract="0.14268068"
                           y3="3.52191"
                           yFract="0.3926216"
                           z3="7.67452"
                           zFract="0.34587128"/>
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                           x3="4.80979"
                           xFract="0.39419613"
                           y3="1.27388"
                           yFract="0.14201181"
                           z3="7.70276"
                           zFract="0.34717575"/>
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                           x3="6.09489"
                           xFract="0.39441652"
                           y3="3.50692"
                           yFract="0.39095052"
                           z3="7.93769"
                           zFract="0.35081501"/>
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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"/>
                     <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"/>
                     <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"/>
                     <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"
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                           xFract="0.07072849"
                           y3="5.08973"
                           yFract="0.56740176"
                           z3="5.69174"
                           zFract="0.24931452"/>
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                           xFract="0.06869899"
                           y3="7.31982"
                           yFract="0.81601161"
                           z3="5.86585"
                           zFract="0.25016312"/>
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                           id="a27"
                           x3="6.22432"
                           xFract="0.31898096"
                           y3="5.09066"
                           yFract="0.56750544"
                           z3="5.84671"
                           zFract="0.24920767"/>
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                           x3="7.49647"
                           xFract="0.31667622"
                           y3="7.34663"
                           yFract="0.81900038"
                           z3="5.99612"
                           zFract="0.24881377"/>
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                           xFract="0.14234736"
                           y3="5.7750"
                           yFract="0.64379548"
                           z3="7.9482"
                           zFract="0.35128739"/>
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                           id="a30"
                           x3="6.07876"
                           xFract="0.13993309"
                           y3="8.06156"
                           yFract="0.89870059"
                           z3="8.02614"
                           zFract="0.34742518"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39915"
                           xFract="0.39141568"
                           y3="5.83132"
                           yFract="0.65007402"
                           z3="8.0046"
                           zFract="0.34632433"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68162"
                           xFract="0.39233476"
                           y3="8.0472"
                           yFract="0.89709974"
                           z3="8.16066"
                           zFract="0.34628115"/>
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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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                           id="a35"
                           x3="10.36922"
                           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"
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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"
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                           z3="5.88412"
                           zFract="0.25100486"/>
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                           yFract="0.0672089"
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                           z3="7.86774"
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                           z3="7.98704"
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                           z3="8.23606"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.57">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <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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                           id="a9"
                           x3="1.03652"
                           xFract="0.06606308"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.34901"
                           zFract="0.24818622"/>
                     <atom elementType="Cu"
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                           x3="2.31227"
                           xFract="0.06469662"
                           y3="2.85998"
                           yFract="0.31882982"
                           z3="5.53052"
                           zFract="0.24931319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64434"
                           xFract="0.31756703"
                           y3="0.62508"
                           yFract="0.06968375"
                           z3="5.49523"
                           zFract="0.2475381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9519"
                           xFract="0.31943541"
                           y3="2.86754"
                           yFract="0.31967261"
                           z3="5.68708"
                           zFract="0.24906562"/>
                     <atom elementType="Cu"
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                           x3="2.2108"
                           xFract="0.14276939"
                           y3="1.27742"
                           yFract="0.14240645"
                           z3="7.53365"
                           zFract="0.34669579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49885"
                           xFract="0.14267188"
                           y3="3.52132"
                           yFract="0.39255583"
                           z3="7.67403"
                           zFract="0.3458504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80937"
                           xFract="0.39408334"
                           y3="1.27518"
                           yFract="0.14215673"
                           z3="7.70286"
                           zFract="0.34717951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09568"
                           xFract="0.39446234"
                           y3="3.50747"
                           yFract="0.39101183"
                           z3="7.93905"
                           zFract="0.35087594"/>
                     <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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.07076391"
                           y3="5.08998"
                           yFract="0.56742963"
                           z3="5.6921"
                           zFract="0.24932961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91557"
                           xFract="0.0687596"
                           y3="7.31845"
                           yFract="0.81585888"
                           z3="5.86786"
                           zFract="0.25026064"/>
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                           id="a27"
                           x3="6.22352"
                           xFract="0.31890197"
                           y3="5.09069"
                           yFract="0.56750878"
                           z3="5.8472"
                           zFract="0.24923303"/>
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                           id="a28"
                           x3="7.49567"
                           xFract="0.31651948"
                           y3="7.34806"
                           yFract="0.8191598"
                           z3="5.99552"
                           zFract="0.2487854"/>
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                           id="a29"
                           x3="4.79019"
                           xFract="0.14232597"
                           y3="5.77542"
                           yFract="0.64384231"
                           z3="7.95269"
                           zFract="0.35149834"/>
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                           id="a30"
                           x3="6.07814"
                           xFract="0.13987649"
                           y3="8.0615"
                           yFract="0.8986939"
                           z3="8.02639"
                           zFract="0.34743886"/>
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                           x3="7.39991"
                           xFract="0.39146693"
                           y3="5.83172"
                           yFract="0.65011861"
                           z3="8.00249"
                           zFract="0.34622198"/>
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                           x3="8.68025"
                           xFract="0.39212792"
                           y3="8.04854"
                           yFract="0.89724913"
                           z3="8.16021"
                           zFract="0.34626164"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           id="a41"
                           x3="6.22083"
                           xFract="0.56780338"
                           y3="0.60381"
                           yFract="0.06731258"
                           z3="5.66715"
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                     <atom elementType="Cu"
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                           x3="7.51207"
                           xFract="0.56824635"
                           y3="2.84353"
                           yFract="0.31699598"
                           z3="5.88488"
                           zFract="0.2510445"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80482"
                           xFract="0.8176391"
                           y3="0.60281"
                           yFract="0.0672011"
                           z3="5.8188"
                           zFract="0.24794086"/>
                     <atom elementType="Cu"
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                           x3="10.09318"
                           xFract="0.8166825"
                           y3="2.86272"
                           yFract="0.31913527"
                           z3="5.96155"
                           zFract="0.24717959"/>
                     <atom elementType="Cu"
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                           x3="7.36648"
                           xFract="0.64229306"
                           y3="1.25667"
                           yFract="0.14009324"
                           z3="7.86852"
                           zFract="0.34764265"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70654"
                           xFract="0.64713866"
                           y3="3.50209"
                           yFract="0.39041207"
                           z3="8.02778"
                           zFract="0.34753484"/>
                     <atom elementType="Cu"
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                           x3="9.95073"
                           xFract="0.89245655"
                           y3="1.25022"
                           yFract="0.1393742"
                           z3="7.98636"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03881"
                           xFract="0.0662911"
                           y3="0.61452"
                           yFract="0.06850653"
                           z3="5.34923"
                           zFract="0.24819019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31423"
                           xFract="0.06484833"
                           y3="2.86066"
                           yFract="0.31890563"
                           z3="5.53007"
                           zFract="0.24928518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64417"
                           xFract="0.3175767"
                           y3="0.62461"
                           yFract="0.06963136"
                           z3="5.49614"
                           zFract="0.24758229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95174"
                           xFract="0.31949213"
                           y3="2.86624"
                           yFract="0.31952768"
                           z3="5.68781"
                           zFract="0.24910267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21239"
                           xFract="0.14285923"
                           y3="1.27857"
                           yFract="0.14253465"
                           z3="7.53373"
                           zFract="0.34669305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49808"
                           xFract="0.14268796"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.67494"
                           zFract="0.34589826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80829"
                           xFract="0.39397339"
                           y3="1.27528"
                           yFract="0.14216788"
                           z3="7.70182"
                           zFract="0.34713342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0954"
                           xFract="0.39450747"
                           y3="3.50617"
                           yFract="0.39086691"
                           z3="7.93634"
                           zFract="0.35075114"/>
                     <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="3.65616"
                           xFract="0.07071432"
                           y3="5.09096"
                           yFract="0.56753888"
                           z3="5.69197"
                           zFract="0.2493217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91637"
                           xFract="0.06882138"
                           y3="7.31873"
                           yFract="0.8158901"
                           z3="5.86732"
                           zFract="0.2502324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22296"
                           xFract="0.31885006"
                           y3="5.09065"
                           yFract="0.56750433"
                           z3="5.8482"
                           zFract="0.24928186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49624"
                           xFract="0.31663344"
                           y3="7.3470"
                           yFract="0.81904163"
                           z3="5.99592"
                           zFract="0.24880438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78904"
                           xFract="0.14217094"
                           y3="5.77621"
                           yFract="0.64393037"
                           z3="7.94838"
                           zFract="0.35129712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0785"
                           xFract="0.14001458"
                           y3="8.05964"
                           yFract="0.89848655"
                           z3="8.02501"
                           zFract="0.34737586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4000"
                           xFract="0.39157615"
                           y3="5.82991"
                           yFract="0.64991684"
                           z3="8.00693"
                           zFract="0.34643409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68082"
                           xFract="0.39229797"
                           y3="8.04647"
                           yFract="0.89701836"
                           z3="8.16076"
                           zFract="0.34628939"/>
                     <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="6.22067"
                           xFract="0.56776293"
                           y3="0.60426"
                           yFract="0.06736275"
                           z3="5.66772"
                           zFract="0.24827168"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51306"
                           xFract="0.56815102"
                           y3="2.84697"
                           yFract="0.31737947"
                           z3="5.88342"
                           zFract="0.25096706"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80488"
                           xFract="0.81762268"
                           y3="0.60321"
                           yFract="0.06724569"
                           z3="5.82016"
                           zFract="0.24800415"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09382"
                           xFract="0.81682544"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.96347"
                           zFract="0.24727071"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3692"
                           xFract="0.64255543"
                           y3="1.25668"
                           yFract="0.14009436"
                           z3="7.86711"
                           zFract="0.34756831"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70567"
                           xFract="0.64700681"
                           y3="3.50295"
                           yFract="0.39050795"
                           z3="8.0316"
                           zFract="0.34771602"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95253"
                           xFract="0.8925517"
                           y3="1.25164"
                           yFract="0.1395325"
                           z3="7.98767"
                           zFract="0.34580685"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27804"
                           xFract="0.89644507"
                           y3="3.48888"
                           yFract="0.38893943"
                           z3="8.23486"
                           zFract="0.34990054"/>
                     <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="8.78989"
                           xFract="0.56629589"
                           y3="5.10299"
                           yFract="0.56887999"
                           z3="5.98611"
                           zFract="0.24835675"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08861"
                           xFract="0.56860418"
                           y3="7.32214"
                           yFract="0.81627024"
                           z3="6.17049"
                           zFract="0.24959649"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39647"
                           xFract="0.81843409"
                           y3="5.09985"
                           yFract="0.56852994"
                           z3="6.13599"
                           zFract="0.24790745"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68182"
                           xFract="0.81802894"
                           y3="7.34459"
                           yFract="0.81877296"
                           z3="6.30959"
                           zFract="0.24863477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98946"
                           xFract="0.6454574"
                           y3="5.76558"
                           yFract="0.64274534"
                           z3="8.20694"
                           zFract="0.3485"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24098"
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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="0.49343384"
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                           yFract="0.31912747"
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                           yFract="0.39173868"
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                           yFract="0.14240199"
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                           yFract="0.74343384"
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                     <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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05817"
                           xFract="0.06827692"
                           y3="0.61246"
                           yFract="0.06827688"
                           z3="5.35039"
                           zFract="0.24819246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32878"
                           xFract="0.06597492"
                           y3="2.8657"
                           yFract="0.31946748"
                           z3="5.52853"
                           zFract="0.24916217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63897"
                           xFract="0.3170063"
                           y3="0.62583"
                           yFract="0.06976736"
                           z3="5.50482"
                           zFract="0.24800451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94758"
                           xFract="0.31968863"
                           y3="2.85546"
                           yFract="0.31832593"
                           z3="5.69876"
                           zFract="0.24964897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22558"
                           xFract="0.14346009"
                           y3="1.29071"
                           yFract="0.14388801"
                           z3="7.53359"
                           zFract="0.34662812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48935"
                           xFract="0.14279422"
                           y3="3.50258"
                           yFract="0.3904667"
                           z3="7.6811"
                           zFract="0.34624246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79684"
                           xFract="0.39251729"
                           y3="1.28157"
                           yFract="0.14286909"
                           z3="7.69292"
                           zFract="0.34673632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09619"
                           xFract="0.39510638"
                           y3="3.49676"
                           yFract="0.38981789"
                           z3="7.91758"
                           zFract="0.34988005"/>
                     <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="3.65868"
                           xFract="0.07041149"
                           y3="5.1008"
                           yFract="0.56863584"
                           z3="5.69234"
                           zFract="0.24931544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92289"
                           xFract="0.06962878"
                           y3="7.31554"
                           yFract="0.81553448"
                           z3="5.8708"
                           zFract="0.250383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21459"
                           xFract="0.31805375"
                           y3="5.09042"
                           yFract="0.56747869"
                           z3="5.85927"
                           zFract="0.24982834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49801"
                           xFract="0.31700279"
                           y3="7.34343"
                           yFract="0.81864365"
                           z3="5.99703"
                           zFract="0.24885757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77876"
                           xFract="0.14068966"
                           y3="5.78499"
                           yFract="0.64490917"
                           z3="7.92813"
                           zFract="0.35035734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07913"
                           xFract="0.14102006"
                           y3="8.04263"
                           yFract="0.89659028"
                           z3="8.01364"
                           zFract="0.34686636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40393"
                           xFract="0.3927679"
                           y3="5.81529"
                           yFract="0.648287"
                           z3="8.03818"
                           zFract="0.34792059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6803"
                           xFract="0.39297627"
                           y3="8.03335"
                           yFract="0.89555575"
                           z3="8.16388"
                           zFract="0.34645991"/>
                     <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="6.21822"
                           xFract="0.56741726"
                           y3="0.60622"
                           yFract="0.06758125"
                           z3="5.67494"
                           zFract="0.24861589"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51759"
                           xFract="0.56697962"
                           y3="2.87595"
                           yFract="0.32061015"
                           z3="5.87345"
                           zFract="0.25043551"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79919"
                           xFract="0.81689108"
                           y3="0.60648"
                           yFract="0.06761023"
                           z3="5.83434"
                           zFract="0.24868368"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09994"
                           xFract="0.81810283"
                           y3="2.84891"
                           yFract="0.31759574"
                           z3="5.97609"
                           zFract="0.2478687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38585"
                           xFract="0.644191"
                           y3="1.25621"
                           yFract="0.14004196"
                           z3="7.85764"
                           zFract="0.34707454"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70153"
                           xFract="0.64621012"
                           y3="3.51009"
                           yFract="0.39130391"
                           z3="8.04565"
                           zFract="0.3483785"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96003"
                           xFract="0.89246093"
                           y3="1.26633"
                           yFract="0.14117014"
                           z3="7.99663"
                           zFract="0.34618313"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27261"
                           xFract="0.89429978"
                           y3="3.51806"
                           yFract="0.39219241"
                           z3="8.21961"
                           zFract="0.34914845"/>
                     <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="8.78756"
                           xFract="0.5662628"
                           y3="5.09953"
                           yFract="0.56849427"
                           z3="5.98708"
                           zFract="0.24841498"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08523"
                           xFract="0.56868006"
                           y3="7.31489"
                           yFract="0.81546202"
                           z3="6.16015"
                           zFract="0.24913082"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81918191"
                           y3="5.09359"
                           yFract="0.56783208"
                           z3="6.13103"
                           zFract="0.2476721"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67314"
                           xFract="0.81753918"
                           y3="7.3383"
                           yFract="0.81807176"
                           z3="6.30483"
                           zFract="0.24844588"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99195"
                           xFract="0.64666267"
                           y3="5.74821"
                           yFract="0.64080894"
                           z3="8.2125"
                           zFract="0.34878398"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25788"
                           xFract="0.64330132"
                           y3="8.01238"
                           yFract="0.89321802"
                           z3="8.33757"
                           zFract="0.3472467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57073"
                           xFract="0.89481362"
                           y3="5.76848"
                           yFract="0.64306864"
                           z3="8.31786"
                           zFract="0.3462767"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82747"
                           xFract="0.89149518"
                           y3="8.01588"
                           yFract="0.8936082"
                           z3="8.50299"
                           zFract="0.34762576"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.10918"
                           xFract="0.31431983"
                           y3="4.97417"
                           yFract="0.55451917"
                           z3="10.21124"
                           zFract="0.45552026"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.92754"
                           xFract="0.72505427"
                           y3="4.22442"
                           yFract="0.47093723"
                           z3="9.06338"
                           zFract="0.39163337"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.62">
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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"/>
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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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                           id="a5"
                           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"
                           id="a9"
                           x3="1.05301"
                           xFract="0.06774759"
                           y3="0.61301"
                           yFract="0.06833819"
                           z3="5.35008"
                           zFract="0.24819181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3249"
                           xFract="0.06567427"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.52894"
                           zFract="0.24919493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64036"
                           xFract="0.31715843"
                           y3="0.62551"
                           yFract="0.06973169"
                           z3="5.5025"
                           zFract="0.24789165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94869"
                           xFract="0.31963656"
                           y3="2.85833"
                           yFract="0.31864588"
                           z3="5.69584"
                           zFract="0.24950329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22206"
                           xFract="0.14329975"
                           y3="1.28747"
                           yFract="0.14352682"
                           z3="7.53363"
                           zFract="0.34664557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49168"
                           xFract="0.14276567"
                           y3="3.50715"
                           yFract="0.39097616"
                           z3="7.67945"
                           zFract="0.34615031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79989"
                           xFract="0.39290485"
                           y3="1.2799"
                           yFract="0.14268292"
                           z3="7.69529"
                           zFract="0.34684206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09598"
                           xFract="0.3949467"
                           y3="3.49927"
                           yFract="0.3900977"
                           z3="7.92259"
                           zFract="0.35011268"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="3.6580"
                           xFract="0.07049125"
                           y3="5.09818"
                           yFract="0.56834377"
                           z3="5.69225"
                           zFract="0.24931753"/>
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                           id="a26"
                           x3="4.92115"
                           xFract="0.06941338"
                           y3="7.31639"
                           yFract="0.81562924"
                           z3="5.86987"
                           zFract="0.25034275"/>
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                           id="a27"
                           x3="6.21682"
                           xFract="0.31826598"
                           y3="5.09048"
                           yFract="0.56748537"
                           z3="5.85632"
                           zFract="0.24968272"/>
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                           id="a28"
                           x3="7.49754"
                           xFract="0.31690404"
                           y3="7.34439"
                           yFract="0.81875067"
                           z3="5.99673"
                           zFract="0.24884318"/>
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                           id="a29"
                           x3="4.7815"
                           xFract="0.14108447"
                           y3="5.78265"
                           yFract="0.6446483"
                           z3="7.93353"
                           zFract="0.35060795"/>
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                           x3="6.07896"
                           xFract="0.14075152"
                           y3="8.04717"
                           yFract="0.8970964"
                           z3="8.01667"
                           zFract="0.34700213"/>
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                           id="a31"
                           x3="7.40289"
                           xFract="0.3924508"
                           y3="5.81919"
                           yFract="0.64872177"
                           z3="8.02984"
                           zFract="0.34752385"/>
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                           x3="8.68044"
                           xFract="0.39279544"
                           y3="8.03685"
                           yFract="0.89594593"
                           z3="8.16305"
                           zFract="0.34641452"/>
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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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                           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"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21887"
                           xFract="0.56750952"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.64">
                  <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="1.05553"
                           xFract="0.06800618"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.35393"
                           zFract="0.24836652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32852"
                           xFract="0.06576042"
                           y3="2.86911"
                           yFract="0.31984763"
                           z3="5.52541"
                           zFract="0.24901012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64206"
                           xFract="0.31770537"
                           y3="0.61862"
                           yFract="0.0689636"
                           z3="5.50154"
                           zFract="0.24785299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94844"
                           xFract="0.31955297"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.69196"
                           zFract="0.24931929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2162"
                           xFract="0.14280715"
                           y3="1.28614"
                           yFract="0.14337855"
                           z3="7.53601"
                           zFract="0.34677692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48922"
                           xFract="0.14235573"
                           y3="3.51025"
                           yFract="0.39132175"
                           z3="7.68514"
                           zFract="0.34642051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80072"
                           xFract="0.39321776"
                           y3="1.27571"
                           yFract="0.14221582"
                           z3="7.69761"
                           zFract="0.34695605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0940"
                           xFract="0.39512736"
                           y3="3.49257"
                           yFract="0.38935079"
                           z3="7.91035"
                           zFract="0.34955248"/>
                     <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="3.65503"
                           xFract="0.07023192"
                           y3="5.09768"
                           yFract="0.56828803"
                           z3="5.69688"
                           zFract="0.24954524"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92109"
                           xFract="0.06901609"
                           y3="7.32344"
                           yFract="0.81641517"
                           z3="5.85964"
                           zFract="0.24984881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21619"
                           xFract="0.31801683"
                           y3="5.09387"
                           yFract="0.56786329"
                           z3="5.85895"
                           zFract="0.24980288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50119"
                           xFract="0.31788881"
                           y3="7.33301"
                           yFract="0.81748203"
                           z3="6.00189"
                           zFract="0.24909495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7717"
                           xFract="0.14027543"
                           y3="5.78016"
                           yFract="0.64437072"
                           z3="7.92146"
                           zFract="0.35007129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08319"
                           xFract="0.14101825"
                           y3="8.04973"
                           yFract="0.89738179"
                           z3="8.01201"
                           zFract="0.34676594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40938"
                           xFract="0.39338191"
                           y3="5.81372"
                           yFract="0.64811198"
                           z3="8.03705"
                           zFract="0.34785421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68663"
                           xFract="0.39388247"
                           y3="8.02805"
                           yFract="0.89496491"
                           z3="8.16288"
                           zFract="0.34640335"/>
                     <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="6.21935"
                           xFract="0.56737989"
                           y3="0.60886"
                           yFract="0.06787555"
                           z3="5.67112"
                           zFract="0.24842811"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52137"
                           xFract="0.5674905"
                           y3="2.87333"
                           yFract="0.32031807"
                           z3="5.87199"
                           zFract="0.25036014"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80465"
                           xFract="0.81736444"
                           y3="0.60746"
                           yFract="0.06771948"
                           z3="5.82919"
                           zFract="0.24842347"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10143"
                           xFract="0.81828129"
                           y3="2.84829"
                           yFract="0.31752662"
                           z3="5.97477"
                           zFract="0.2478032"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38892"
                           xFract="0.64387303"
                           y3="1.26728"
                           yFract="0.14127604"
                           z3="7.85402"
                           zFract="0.34687651"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70114"
                           xFract="0.64626405"
                           y3="3.50844"
                           yFract="0.39111997"
                           z3="8.05094"
                           zFract="0.3486318"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97252"
                           xFract="0.89375434"
                           y3="1.26478"
                           yFract="0.14099734"
                           z3="8.00138"
                           zFract="0.34637364"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27152"
                           xFract="0.89413722"
                           y3="3.51909"
                           yFract="0.39230723"
                           z3="8.21696"
                           zFract="0.34902492"/>
                     <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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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.05731"
                           xFract="0.06821267"
                           y3="0.61212"
                           yFract="0.06823898"
                           z3="5.35079"
                           zFract="0.24821437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32883"
                           xFract="0.06609803"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="5.52918"
                           zFract="0.24919623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64297"
                           xFract="0.31809931"
                           y3="0.61311"
                           yFract="0.06834934"
                           z3="5.50188"
                           zFract="0.24787559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9463"
                           xFract="0.31918229"
                           y3="2.86235"
                           yFract="0.31909403"
                           z3="5.68647"
                           zFract="0.24906168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21841"
                           xFract="0.14309297"
                           y3="1.28484"
                           yFract="0.14323363"
                           z3="7.53712"
                           zFract="0.34682505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4877"
                           xFract="0.14213716"
                           y3="3.51154"
                           yFract="0.39146556"
                           z3="7.68651"
                           zFract="0.34648734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80127"
                           xFract="0.39365908"
                           y3="1.26872"
                           yFract="0.14143657"
                           z3="7.6994"
                           zFract="0.34705053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08937"
                           xFract="0.3946587"
                           y3="3.49295"
                           yFract="0.38939315"
                           z3="7.90175"
                           zFract="0.34915971"/>
                     <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="3.6513"
                           xFract="0.06992134"
                           y3="5.09678"
                           yFract="0.5681877"
                           z3="5.69638"
                           zFract="0.24953393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92043"
                           xFract="0.0687185"
                           y3="7.32765"
                           yFract="0.8168845"
                           z3="5.84889"
                           zFract="0.24933682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21767"
                           xFract="0.31794276"
                           y3="5.09778"
                           yFract="0.56829918"
                           z3="5.85487"
                           zFract="0.24959971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50168"
                           xFract="0.31825048"
                           y3="7.32735"
                           yFract="0.81685105"
                           z3="6.00267"
                           zFract="0.24913976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77302"
                           xFract="0.14057462"
                           y3="5.77707"
                           yFract="0.64402625"
                           z3="7.91466"
                           zFract="0.34975203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08919"
                           xFract="0.14170485"
                           y3="8.04781"
                           yFract="0.89716775"
                           z3="8.00986"
                           zFract="0.34665046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40563"
                           xFract="0.39318768"
                           y3="5.81069"
                           yFract="0.6477742"
                           z3="8.03902"
                           zFract="0.34796297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68778"
                           xFract="0.39381094"
                           y3="8.03134"
                           yFract="0.89533167"
                           z3="8.16556"
                           zFract="0.34652089"/>
                     <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="6.22486"
                           xFract="0.56774869"
                           y3="0.61181"
                           yFract="0.06820442"
                           z3="5.66824"
                           zFract="0.2482715"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52741"
                           xFract="0.56829592"
                           y3="2.86934"
                           yFract="0.31987327"
                           z3="5.86931"
                           zFract="0.25022302"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81024"
                           xFract="0.81783594"
                           y3="0.6087"
                           yFract="0.06785772"
                           z3="5.82485"
                           zFract="0.24820064"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10086"
                           xFract="0.81799074"
                           y3="2.85253"
                           yFract="0.3179993"
                           z3="5.97404"
                           zFract="0.24776335"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39589"
                           xFract="0.6444185"
                           y3="1.26959"
                           yFract="0.14153356"
                           z3="7.84794"
                           zFract="0.34656587"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71445"
                           xFract="0.64733408"
                           y3="3.51234"
                           yFract="0.39155474"
                           z3="8.06295"
                           zFract="0.34915315"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9763"
                           xFract="0.89427689"
                           y3="1.26195"
                           yFract="0.14068185"
                           z3="8.00561"
                           zFract="0.3465669"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26053"
                           xFract="0.89277224"
                           y3="3.52454"
                           yFract="0.39291479"
                           z3="8.22314"
                           zFract="0.34933892"/>
                     <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="8.79465"
                           xFract="0.56709697"
                           y3="5.09685"
                           yFract="0.5681955"
                           z3="5.99724"
                           zFract="0.24887804"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09344"
                           xFract="0.56940093"
                           y3="7.3162"
                           yFract="0.81560806"
                           z3="6.1682"
                           zFract="0.2494845"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39628"
                           xFract="0.81870393"
                           y3="5.09466"
                           yFract="0.56795136"
                           z3="6.12666"
                           zFract="0.24747676"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67439"
                           xFract="0.81768889"
                           y3="7.33778"
                           yFract="0.81801379"
                           z3="6.31147"
                           zFract="0.24875622"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99481"
                           xFract="0.6461667"
                           y3="5.76212"
                           yFract="0.64235962"
                           z3="8.22025"
                           zFract="0.3491179"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25751"
                           xFract="0.64346158"
                           y3="8.00885"
                           yFract="0.8928245"
                           z3="8.33376"
                           zFract="0.34707403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56578"
                           xFract="0.89360656"
                           y3="5.7816"
                           yFract="0.64453125"
                           z3="8.32005"
                           zFract="0.34637233"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83048"
                           xFract="0.89164953"
                           y3="8.01834"
                           yFract="0.89388244"
                           z3="8.49322"
                           zFract="0.34715232"/>
                     <atom elementType="I"
                           id="a65"
                           x3="6.06518"
                           xFract="0.31112168"
                           y3="4.95517"
                           yFract="0.55240105"
                           z3="10.20291"
                           zFract="0.4552862"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.92565"
                           xFract="0.72428016"
                           y3="4.23507"
                           yFract="0.47212449"
                           z3="9.08734"
                           zFract="0.39275074"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
                           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"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05687"
                           xFract="0.06816181"
                           y3="0.61227"
                           yFract="0.0682557"
                           z3="5.35156"
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                           xFract="0.06601519"
                           y3="2.86494"
                           yFract="0.31938276"
                           z3="5.52825"
                           zFract="0.24915029"/>
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                           xFract="0.31800308"
                           y3="0.61446"
                           yFract="0.06849984"
                           z3="5.5018"
                           zFract="0.2478702"/>
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                           xFract="0.3192731"
                           y3="2.86162"
                           yFract="0.31901265"
                           z3="5.68782"
                           zFract="0.24912505"/>
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                           y3="1.28516"
                           yFract="0.1432693"
                           z3="7.53685"
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                           y3="3.51122"
                           yFract="0.39142988"
                           z3="7.68617"
                           zFract="0.34647075"/>
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                           xFract="0.39355004"
                           y3="1.27044"
                           yFract="0.14162832"
                           z3="7.69896"
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                           xFract="0.3947739"
                           y3="3.49286"
                           yFract="0.38938312"
                           z3="7.90386"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.6965"
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                           yFract="0.81676856"
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                           xFract="0.31796127"
                           y3="5.09682"
                           yFract="0.56819216"
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                           y3="7.32875"
                           yFract="0.81700713"
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                           y3="5.77783"
                           yFract="0.64411097"
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                           xFract="0.14153569"
                           y3="8.04828"
                           yFract="0.89722014"
                           z3="8.01039"
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                           xFract="0.39323496"
                           y3="5.81144"
                           yFract="0.64785781"
                           z3="8.03853"
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                           y3="8.03053"
                           yFract="0.89524138"
                           z3="8.1649"
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                           yFract="0.41843362"
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                           xFract="0.9184344"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.69">
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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"
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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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                           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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                           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="1.05848"
                           xFract="0.06834632"
                           y3="0.61175"
                           yFract="0.06819773"
                           z3="5.34894"
                           zFract="0.24812438"/>
                     <atom elementType="Cu"
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                           x3="2.32395"
                           xFract="0.06575847"
                           y3="2.86119"
                           yFract="0.31896471"
                           z3="5.53497"
                           zFract="0.24948728"/>
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                           id="a11"
                           x3="3.64536"
                           xFract="0.31837143"
                           y3="0.61237"
                           yFract="0.06826685"
                           z3="5.50259"
                           zFract="0.24790341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94566"
                           xFract="0.31917152"
                           y3="2.86143"
                           yFract="0.31899147"
                           z3="5.6871"
                           zFract="0.24909477"/>
                     <atom elementType="Cu"
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                           x3="2.22094"
                           xFract="0.1432137"
                           y3="1.28707"
                           yFract="0.14348223"
                           z3="7.53812"
                           zFract="0.34686117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48289"
                           xFract="0.14172052"
                           y3="3.51067"
                           yFract="0.39136857"
                           z3="7.68353"
                           zFract="0.34636217"/>
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                           id="a15"
                           x3="4.80504"
                           xFract="0.3939602"
                           y3="1.26986"
                           yFract="0.14156366"
                           z3="7.69624"
                           zFract="0.34688876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09185"
                           xFract="0.39498117"
                           y3="3.49146"
                           yFract="0.38922704"
                           z3="7.89524"
                           zFract="0.3488481"/>
                     <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"/>
                     <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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64886"
                           xFract="0.06965716"
                           y3="5.09729"
                           yFract="0.56824455"
                           z3="5.69445"
                           zFract="0.24944912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92097"
                           xFract="0.06890009"
                           y3="7.32532"
                           yFract="0.81662475"
                           z3="5.84963"
                           zFract="0.24937405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22015"
                           xFract="0.31828411"
                           y3="5.09595"
                           yFract="0.56809517"
                           z3="5.84991"
                           zFract="0.24936174"/>
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                           id="a28"
                           x3="7.50517"
                           xFract="0.31857674"
                           y3="7.32755"
                           yFract="0.81687335"
                           z3="6.0018"
                           zFract="0.24908834"/>
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                           id="a29"
                           x3="4.77439"
                           xFract="0.14054268"
                           y3="5.78003"
                           yFract="0.64435623"
                           z3="7.90773"
                           zFract="0.34941638"/>
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                           x3="6.0905"
                           xFract="0.1420475"
                           y3="8.04392"
                           yFract="0.89673409"
                           z3="8.00692"
                           zFract="0.34651455"/>
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                           id="a31"
                           x3="7.4016"
                           xFract="0.39291362"
                           y3="5.80861"
                           yFract="0.64754232"
                           z3="8.03929"
                           zFract="0.34799081"/>
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                           id="a32"
                           x3="8.68763"
                           xFract="0.39384753"
                           y3="8.03042"
                           yFract="0.89522911"
                           z3="8.1676"
                           zFract="0.34661905"/>
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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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                           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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                           id="a37"
                           x3="8.94531"
                           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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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           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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                           x3="6.22775"
                           xFract="0.56787256"
                           y3="0.61461"
                           yFract="0.06851656"
                           z3="5.66802"
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                           x3="7.52906"
                           xFract="0.56839822"
                           y3="2.87037"
                           yFract="0.31998809"
                           z3="5.87345"
                           zFract="0.25041173"/>
                     <atom elementType="Cu"
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                           x3="8.81587"
                           xFract="0.81828465"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.82252"
                           zFract="0.24807167"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1033"
                           xFract="0.81817718"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.97632"
                           zFract="0.24786232"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39851"
                           xFract="0.64457125"
                           y3="1.2714"
                           yFract="0.14173534"
                           z3="7.84622"
                           zFract="0.34647419"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71057"
                           xFract="0.64707231"
                           y3="3.5103"
                           yFract="0.39132732"
                           z3="8.06354"
                           zFract="0.34919557"/>
                     <atom elementType="Cu"
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                           x3="9.97652"
                           xFract="0.89440366"
                           y3="1.26005"
                           yFract="0.14047004"
                           z3="8.00366"
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                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26833"
                           xFract="0.89377056"
                           y3="3.52014"
                           yFract="0.39242428"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06115"
                           xFract="0.06873713"
                           y3="0.60936"
                           yFract="0.06793129"
                           z3="5.35068"
                           zFract="0.24820271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32267"
                           xFract="0.06556311"
                           y3="2.86248"
                           yFract="0.31910852"
                           z3="5.53249"
                           zFract="0.24937189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64692"
                           xFract="0.3184406"
                           y3="0.61384"
                           yFract="0.06843072"
                           z3="5.50277"
                           zFract="0.24790494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94447"
                           xFract="0.31911868"
                           y3="2.86031"
                           yFract="0.31886661"
                           z3="5.6869"
                           zFract="0.24909065"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22173"
                           xFract="0.14349997"
                           y3="1.28329"
                           yFract="0.14306083"
                           z3="7.53964"
                           zFract="0.34693687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48447"
                           xFract="0.14179384"
                           y3="3.5121"
                           yFract="0.39152799"
                           z3="7.6820"
                           zFract="0.34628308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80775"
                           xFract="0.39404336"
                           y3="1.27308"
                           yFract="0.14192262"
                           z3="7.69247"
                           zFract="0.34669781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09418"
                           xFract="0.39522972"
                           y3="3.49104"
                           yFract="0.38918022"
                           z3="7.89271"
                           zFract="0.34872279"/>
                     <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="3.64901"
                           xFract="0.06975051"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.69209"
                           zFract="0.24933979"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9249"
                           xFract="0.06947656"
                           y3="7.32178"
                           yFract="0.81623011"
                           z3="5.8515"
                           zFract="0.24945679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2207"
                           xFract="0.31850831"
                           y3="5.09287"
                           yFract="0.56775181"
                           z3="5.84655"
                           zFract="0.24920688"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50905"
                           xFract="0.31889515"
                           y3="7.32857"
                           yFract="0.81698706"
                           z3="6.00197"
                           zFract="0.24908345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77366"
                           xFract="0.14032273"
                           y3="5.78272"
                           yFract="0.64465611"
                           z3="7.90186"
                           zFract="0.34913723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09205"
                           xFract="0.14219233"
                           y3="8.04401"
                           yFract="0.89674412"
                           z3="8.00445"
                           zFract="0.34639347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39873"
                           xFract="0.39278724"
                           y3="5.80589"
                           yFract="0.64723909"
                           z3="8.04113"
                           zFract="0.34809039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68676"
                           xFract="0.39390281"
                           y3="8.02791"
                           yFract="0.8949493"
                           z3="8.16817"
                           zFract="0.34665263"/>
                     <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="6.22979"
                           xFract="0.56803422"
                           y3="0.61525"
                           yFract="0.06858791"
                           z3="5.66773"
                           zFract="0.24822748"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52972"
                           xFract="0.56828099"
                           y3="2.87363"
                           yFract="0.32035152"
                           z3="5.87297"
                           zFract="0.25038175"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81898"
                           xFract="0.81846477"
                           y3="0.61259"
                           yFract="0.06829137"
                           z3="5.82154"
                           zFract="0.24801286"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10536"
                           xFract="0.81840296"
                           y3="2.85294"
                           yFract="0.318045"
                           z3="5.98004"
                           zFract="0.24803257"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39995"
                           xFract="0.64479486"
                           y3="1.26988"
                           yFract="0.14156589"
                           z3="7.84788"
                           zFract="0.34655084"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71345"
                           xFract="0.647178"
                           y3="3.51341"
                           yFract="0.39167402"
                           z3="8.0678"
                           zFract="0.34938292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9805"
                           xFract="0.89470398"
                           y3="1.26157"
                           yFract="0.14063949"
                           z3="8.00048"
                           zFract="0.34631354"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26597"
                           xFract="0.89332086"
                           y3="3.52413"
                           yFract="0.39286909"
                           z3="8.23802"
                           zFract="0.35002549"/>
                     <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="0.56706989"
                           y3="5.09974"
                           yFract="0.56851768"
                           z3="6.0019"
                           zFract="0.24908895"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09611"
                           xFract="0.5696779"
                           y3="7.31586"
                           yFract="0.81557015"
                           z3="6.17234"
                           zFract="0.24967256"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39839"
                           xFract="0.81886236"
                           y3="5.09548"
                           yFract="0.56804277"
                           z3="6.13682"
                           zFract="0.24794835"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67957"
                           xFract="0.81787031"
                           y3="7.34353"
                           yFract="0.8186548"
                           z3="6.30547"
                           zFract="0.24844877"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98815"
                           xFract="0.6450048"
                           y3="5.77145"
                           yFract="0.64339973"
                           z3="8.23121"
                           zFract="0.3496383"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26082"
                           xFract="0.6434378"
                           y3="8.01504"
                           yFract="0.89351455"
                           z3="8.33461"
                           zFract="0.34709422"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56877"
                           xFract="0.89352242"
                           y3="5.78832"
                           yFract="0.64528039"
                           z3="8.31586"
                           zFract="0.34615492"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83807"
                           xFract="0.89214055"
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06258"
                           xFract="0.06889035"
                           y3="0.60909"
                           yFract="0.06790119"
                           z3="5.35011"
                           zFract="0.24817216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32457"
                           xFract="0.06563182"
                           y3="2.86455"
                           yFract="0.31933928"
                           z3="5.53244"
                           zFract="0.24936059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.31831913"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.50269"
                           zFract="0.24789914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94542"
                           xFract="0.31920329"
                           y3="2.86044"
                           yFract="0.3188811"
                           z3="5.68467"
                           zFract="0.24898254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22229"
                           xFract="0.14346858"
                           y3="1.28483"
                           yFract="0.14323251"
                           z3="7.53933"
                           zFract="0.34691807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48592"
                           xFract="0.14191179"
                           y3="3.5125"
                           yFract="0.39157258"
                           z3="7.68091"
                           zFract="0.34622683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80497"
                           xFract="0.39379018"
                           y3="1.2728"
                           yFract="0.14189141"
                           z3="7.69238"
                           zFract="0.34670205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09696"
                           xFract="0.39550956"
                           y3="3.49084"
                           yFract="0.38915793"
                           z3="7.89539"
                           zFract="0.34884147"/>
                     <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="3.65105"
                           xFract="0.06993993"
                           y3="5.09601"
                           yFract="0.56810186"
                           z3="5.69042"
                           zFract="0.24925493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92699"
                           xFract="0.06968636"
                           y3="7.32164"
                           yFract="0.8162145"
                           z3="5.85031"
                           zFract="0.24939489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21999"
                           xFract="0.31844135"
                           y3="5.09284"
                           yFract="0.56774847"
                           z3="5.84929"
                           zFract="0.24933817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50827"
                           xFract="0.31882809"
                           y3="7.32842"
                           yFract="0.81697034"
                           z3="6.00238"
                           zFract="0.24910529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77229"
                           xFract="0.14019419"
                           y3="5.78265"
                           yFract="0.6446483"
                           z3="7.9023"
                           zFract="0.34916205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09211"
                           xFract="0.14212039"
                           y3="8.04541"
                           yFract="0.89690019"
                           z3="8.00734"
                           zFract="0.34652722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39749"
                           xFract="0.3927118"
                           y3="5.80509"
                           yFract="0.64714991"
                           z3="8.04236"
                           zFract="0.34815329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68763"
                           xFract="0.39404355"
                           y3="8.02689"
                           yFract="0.89483559"
                           z3="8.16834"
                           zFract="0.34665983"/>
                     <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="6.22939"
                           xFract="0.56805053"
                           y3="0.61426"
                           yFract="0.06847754"
                           z3="5.66756"
                           zFract="0.24822227"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53103"
                           xFract="0.56839929"
                           y3="2.87378"
                           yFract="0.32036824"
                           z3="5.8723"
                           zFract="0.25034613"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81604"
                           xFract="0.81822834"
                           y3="0.61173"
                           yFract="0.0681955"
                           z3="5.82347"
                           zFract="0.24811378"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10476"
                           xFract="0.81825445"
                           y3="2.85457"
                           yFract="0.31822671"
                           z3="5.98028"
                           zFract="0.2480429"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40196"
                           xFract="0.64495916"
                           y3="1.27042"
                           yFract="0.14162609"
                           z3="7.84935"
                           zFract="0.34661345"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71403"
                           xFract="0.64716632"
                           y3="3.51463"
                           yFract="0.39181003"
                           z3="8.06726"
                           zFract="0.34935375"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98175"
                           xFract="0.89461823"
                           y3="1.26529"
                           yFract="0.1410542"
                           z3="8.00143"
                           zFract="0.34634851"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26886"
                           xFract="0.89347638"
                           y3="3.52636"
                           yFract="0.39311769"
                           z3="8.23948"
                           zFract="0.35008227"/>
                     <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="8.79578"
                           xFract="0.56698241"
                           y3="5.10088"
                           yFract="0.56864476"
                           z3="6.00097"
                           zFract="0.24904392"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09693"
                           xFract="0.5697344"
                           y3="7.31627"
                           yFract="0.81561586"
                           z3="6.17331"
                           zFract="0.24971525"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39776"
                           xFract="0.81878536"
                           y3="5.09577"
                           yFract="0.5680751"
                           z3="6.13585"
                           zFract="0.24790394"/>
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                           id="a60"
                           x3="12.67958"
                           xFract="0.81791736"
                           y3="7.3427"
                           yFract="0.81856227"
                           z3="6.30665"
                           zFract="0.24850577"/>
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                           id="a61"
                           x3="9.98933"
                           xFract="0.6450961"
                           y3="5.77186"
                           yFract="0.64344544"
                           z3="8.22973"
                           zFract="0.34956442"/>
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                           id="a62"
                           x3="11.26076"
                           xFract="0.64347421"
                           y3="8.01428"
                           yFract="0.89342983"
                           z3="8.33395"
                           zFract="0.34706454"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56848"
                           xFract="0.89352437"
                           y3="5.78778"
                           yFract="0.64522019"
                           z3="8.31524"
                           zFract="0.34612743"/>
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                           id="a64"
                           x3="13.83674"
                           xFract="0.89205585"
                           y3="8.02192"
                           yFract="0.89428154"
                           z3="8.48899"
                           zFract="0.34692883"/>
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                           id="a65"
                           x3="5.98956"
                           xFract="0.30535845"
                           y3="4.92732"
                           yFract="0.54929634"
                           z3="10.19008"
                           zFract="0.45494598"/>
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                           x3="9.92742"
                           xFract="0.72374879"
                           y3="4.24772"
                           yFract="0.47353471"
                           z3="9.10475"
                           zFract="0.39354538"/>
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06131"
                           xFract="0.06869096"
                           y3="0.61047"
                           yFract="0.06805504"
                           z3="5.35043"
                           zFract="0.24818861"/>
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                           x3="2.32465"
                           xFract="0.06559735"
                           y3="2.86531"
                           yFract="0.31942401"
                           z3="5.5327"
                           zFract="0.24937135"/>
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                           x3="3.64645"
                           xFract="0.31831964"
                           y3="0.6152"
                           yFract="0.06858233"
                           z3="5.5025"
                           zFract="0.24789129"/>
                     <atom elementType="Cu"
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                           x3="4.94748"
                           xFract="0.31939465"
                           y3="2.86058"
                           yFract="0.31889671"
                           z3="5.68515"
                           zFract="0.248999"/>
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                           x3="2.22208"
                           xFract="0.14336054"
                           y3="1.28641"
                           yFract="0.14340865"
                           z3="7.53886"
                           zFract="0.34689388"/>
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                           x3="3.48748"
                           xFract="0.14205648"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="7.68043"
                           zFract="0.34619952"/>
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                           x3="4.80519"
                           xFract="0.3938231"
                           y3="1.27259"
                           yFract="0.141868"
                           z3="7.69247"
                           zFract="0.34670601"/>
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                           x3="6.09795"
                           xFract="0.39572909"
                           y3="3.48861"
                           yFract="0.38890933"
                           z3="7.89552"
                           zFract="0.34884846"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06993399"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.69039"
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                           y3="7.32334"
                           yFract="0.81640402"
                           z3="5.85109"
                           zFract="0.24943058"/>
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                           xFract="0.31849468"
                           y3="5.09275"
                           yFract="0.56773843"
                           z3="5.85058"
                           zFract="0.2493977"/>
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                           y3="7.32843"
                           yFract="0.81697145"
                           z3="6.00351"
                           zFract="0.24915982"/>
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                           yFract="0.6447308"
                           z3="7.90259"
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                           xFract="0.14197113"
                           y3="8.04674"
                           yFract="0.89704846"
                           z3="8.00888"
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                           xFract="0.39266295"
                           y3="5.8059"
                           yFract="0.64724021"
                           z3="8.04335"
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                           xFract="0.393998"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.16809"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
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                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.56796947"
                           y3="0.61471"
                           yFract="0.06852771"
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                           yFract="0.32031807"
                           z3="5.87316"
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                           y3="0.61117"
                           yFract="0.06813307"
                           z3="5.82426"
                           zFract="0.2481513"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <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="1.06049"
                           xFract="0.0685606"
                           y3="0.61139"
                           yFract="0.0681576"
                           z3="5.35095"
                           zFract="0.24821396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32529"
                           xFract="0.06564367"
                           y3="2.86559"
                           yFract="0.31945522"
                           z3="5.53221"
                           zFract="0.24934593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64576"
                           xFract="0.31824073"
                           y3="0.61542"
                           yFract="0.06860686"
                           z3="5.50252"
                           zFract="0.24789386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9479"
                           xFract="0.31941637"
                           y3="2.86092"
                           yFract="0.31893461"
                           z3="5.6855"
                           zFract="0.24901372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22221"
                           xFract="0.1433248"
                           y3="1.28728"
                           yFract="0.14350564"
                           z3="7.5384"
                           zFract="0.34687036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48926"
                           xFract="0.14223854"
                           y3="3.51243"
                           yFract="0.39156477"
                           z3="7.68057"
                           zFract="0.34620128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80564"
                           xFract="0.39390659"
                           y3="1.27187"
                           yFract="0.14178773"
                           z3="7.69285"
                           zFract="0.34672383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09795"
                           xFract="0.39572687"
                           y3="3.48865"
                           yFract="0.38891379"
                           z3="7.89645"
                           zFract="0.34889225"/>
                     <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="3.65218"
                           xFract="0.06997531"
                           y3="5.09734"
                           yFract="0.56825012"
                           z3="5.69052"
                           zFract="0.24925416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9260"
                           xFract="0.06945128"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.8520"
                           zFract="0.24947323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22072"
                           xFract="0.31846582"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.85126"
                           zFract="0.24942756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50676"
                           xFract="0.31863548"
                           y3="7.32926"
                           yFract="0.81706398"
                           z3="6.00415"
                           zFract="0.2491917"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7706"
                           xFract="0.13994475"
                           y3="5.7842"
                           yFract="0.6448211"
                           z3="7.90328"
                           zFract="0.34921054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09115"
                           xFract="0.14189265"
                           y3="8.04784"
                           yFract="0.89717109"
                           z3="8.00947"
                           zFract="0.34662636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39623"
                           xFract="0.3925528"
                           y3="5.80576"
                           yFract="0.6472246"
                           z3="8.0457"
                           zFract="0.34831329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68648"
                           xFract="0.39390185"
                           y3="8.02744"
                           yFract="0.8948969"
                           z3="8.16791"
                           zFract="0.34664196"/>
                     <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="6.22933"
                           xFract="0.56804084"
                           y3="0.61433"
                           yFract="0.06848535"
                           z3="5.66908"
                           zFract="0.24829399"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53088"
                           xFract="0.56844698"
                           y3="2.87266"
                           yFract="0.32024338"
                           z3="5.87301"
                           zFract="0.25038191"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81611"
                           xFract="0.81825731"
                           y3="0.61133"
                           yFract="0.06815091"
                           z3="5.82398"
                           zFract="0.24813829"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10522"
                           xFract="0.81833001"
                           y3="2.85401"
                           yFract="0.31816429"
                           z3="5.97876"
                           zFract="0.24797084"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40113"
                           xFract="0.64487005"
                           y3="1.27058"
                           yFract="0.14164392"
                           z3="7.85046"
                           zFract="0.34666792"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71444"
                           xFract="0.64716375"
                           y3="3.51539"
                           yFract="0.39189475"
                           z3="8.06445"
                           zFract="0.3492188"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98099"
                           xFract="0.89449812"
                           y3="1.26613"
                           yFract="0.14114784"
                           z3="8.00192"
                           zFract="0.34637241"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27071"
                           xFract="0.8936019"
                           y3="3.52732"
                           yFract="0.39322471"
                           z3="8.23686"
                           zFract="0.34995179"/>
                     <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="8.79494"
                           xFract="0.56689733"
                           y3="5.10095"
                           yFract="0.56865257"
                           z3="6.00055"
                           zFract="0.24902642"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09599"
                           xFract="0.56959522"
                           y3="7.31714"
                           yFract="0.81571285"
                           z3="6.17094"
                           zFract="0.24960476"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39769"
                           xFract="0.81876471"
                           y3="5.09602"
                           yFract="0.56810297"
                           z3="6.13336"
                           zFract="0.24778633"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67972"
                           xFract="0.81800642"
                           y3="7.34134"
                           yFract="0.81841066"
                           z3="6.30709"
                           zFract="0.24852838"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98914"
                           xFract="0.64516936"
                           y3="5.77021"
                           yFract="0.6432615"
                           z3="8.22685"
                           zFract="0.34943194"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26042"
                           xFract="0.64346244"
                           y3="8.0139"
                           yFract="0.89338747"
                           z3="8.33434"
                           zFract="0.34708454"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56775"
                           xFract="0.89353044"
                           y3="5.7864"
                           yFract="0.64506635"
                           z3="8.31463"
                           zFract="0.34610308"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83649"
                           xFract="0.89196116"
                           y3="8.02319"
                           yFract="0.89442311"
                           z3="8.49081"
                           zFract="0.34701324"/>
                     <atom elementType="I"
                           id="a65"
                           x3="5.97467"
                           xFract="0.30390357"
                           y3="4.9276"
                           yFract="0.54932755"
                           z3="10.19311"
                           zFract="0.45513134"/>
                     <atom elementType="H"
                           id="a66"
                           x3="9.92634"
                           xFract="0.72377322"
                           y3="4.2454"
                           yFract="0.47327608"
                           z3="9.10133"
                           zFract="0.39339112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
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                     <bond atomRefs2="a16 a65" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HCu64I">
                     <atomArray count="1 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 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="66">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -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="66">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -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="66">0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -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">-90.77651139</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.79088108</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-90.78130129</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4503</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1379746E-03</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"
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                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a55" 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 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HCu64I">
                  <atomArray count="1 64 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
