<?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">2025-08-29T13:52:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05788091"
                        xFract="0.13636116"
                        y3="0.6136917"
                        yFract="0.13682838"
                        z3="5.3688789"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374728"
                        xFract="0.13628492"
                        y3="2.87012831"
                        yFract="0.6399223"
                        z3="5.52758369"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950603"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774365"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192395"
                        xFract="0.63759068"
                        y3="2.86170072"
                        yFract="0.63804329"
                        z3="5.66159078"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716017"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396366"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810975"
                        xFract="0.28463617"
                        y3="3.54380979"
                        yFract="0.79012597"
                        z3="7.71520437"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875534"
                        xFract="0.7894486"
                        y3="1.27997489"
                        yFract="0.28538253"
                        z3="7.71534477"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840227"
                        xFract="0.78928167"
                        y3="3.54380898"
                        yFract="0.79012579"
                        z3="7.87568061"
                        zFract="0.34776184"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.69095665"
                        xFract="0.6053798"
                        y3="2.71486058"
                        yFract="0.60530389"
                        z3="10.24241132"
                        zFract="0.46485557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840227"
                        xFract="0.97109258"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568073"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840224"
                        xFract="0.4491041"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568067"
                        zFract="0.40204147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0578809"
                        xFract="0.13636116"
                        y3="0.61369169"
                        yFract="0.13682838"
                        z3="5.36887896"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374731"
                        xFract="0.13628493"
                        y3="2.8701283"
                        yFract="0.6399223"
                        z3="5.52758365"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950605"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774361"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192396"
                        xFract="0.63759068"
                        y3="2.86170074"
                        yFract="0.63804329"
                        z3="5.66159072"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716014"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396359"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810976"
                        xFract="0.28463617"
                        y3="3.5438098"
                        yFract="0.79012597"
                        z3="7.71520443"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875531"
                        xFract="0.7894486"
                        y3="1.27997488"
                        yFract="0.28538253"
                        z3="7.71534479"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840226"
                        xFract="0.78928167"
                        y3="3.54380901"
                        yFract="0.7901258"
                        z3="7.87568071"
                        zFract="0.34776185"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.69095669"
                        xFract="0.6053798"
                        y3="2.7148606"
                        yFract="0.60530389"
                        z3="10.24241123"
                        zFract="0.46485557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840226"
                        xFract="0.97109258"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.9756807"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840226"
                        xFract="0.4491041"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.97568072"
                        zFract="0.40204147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</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">185.0000</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">16 1 2</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">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05788"
                           xFract="0.13636117"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.36888"
                           zFract="0.24906304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.13628526"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.52758"
                           zFract="0.24903793"/>
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                           id="a11"
                           x3="3.65951"
                           xFract="0.63933298"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.52774"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.63759"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.66159"
                           zFract="0.24790233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23716"
                           xFract="0.28846923"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.48396"
                           zFract="0.3442443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50811"
                           xFract="0.28463619"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.7152"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.78945005"
                           y3="1.27997"
                           yFract="0.28538144"
                           z3="7.71534"
                           zFract="0.34773284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.78928112"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.87568"
                           zFract="0.34776182"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69096"
                           xFract="0.60538051"
                           y3="2.71486"
                           yFract="0.60530376"
                           z3="10.24241"
                           zFract="0.4648555"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5184"
                           xFract="0.97109203"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.39425056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8184"
                           xFract="0.44910355"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.40204144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05847"
                           xFract="0.13638083"
                           y3="0.61454"
                           yFract="0.13701752"
                           z3="5.36605"
                           zFract="0.24892648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35378"
                           xFract="0.1363688"
                           y3="2.86943"
                           yFract="0.63976661"
                           z3="5.52635"
                           zFract="0.24898101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6591"
                           xFract="0.6391682"
                           y3="0.61445"
                           yFract="0.13699745"
                           z3="5.52526"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94184"
                           xFract="0.63766116"
                           y3="2.86092"
                           yFract="0.63786922"
                           z3="5.66387"
                           zFract="0.24801136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23738"
                           xFract="0.28869168"
                           y3="1.2953"
                           yFract="0.28879941"
                           z3="7.48673"
                           zFract="0.34437697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50993"
                           xFract="0.28493808"
                           y3="3.54426"
                           yFract="0.79022635"
                           z3="7.71801"
                           zFract="0.34785376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81864"
                           xFract="0.78919139"
                           y3="1.28209"
                           yFract="0.28585411"
                           z3="7.7184"
                           zFract="0.34787392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11793"
                           xFract="0.78900367"
                           y3="3.54549"
                           yFract="0.79050059"
                           z3="7.87979"
                           zFract="0.34795415"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69107"
                           xFract="0.60607704"
                           y3="2.70878"
                           yFract="0.60394817"
                           z3="10.24786"
                           zFract="0.4651223"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51548"
                           xFract="0.97071187"
                           y3="4.34215"
                           yFract="0.96812348"
                           z3="8.97185"
                           zFract="0.39408118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81952"
                           xFract="0.44876588"
                           y3="4.3488"
                           yFract="0.96960616"
                           z3="8.96676"
                           zFract="0.4016093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06026"
                           xFract="0.1364448"
                           y3="0.61708"
                           yFract="0.13758383"
                           z3="5.35756"
                           zFract="0.24851677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35389"
                           xFract="0.13662219"
                           y3="2.86734"
                           yFract="0.63930062"
                           z3="5.52265"
                           zFract="0.24880973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6579"
                           xFract="0.63867854"
                           y3="0.61677"
                           yFract="0.13751472"
                           z3="5.5178"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94158"
                           xFract="0.63787078"
                           y3="2.85858"
                           yFract="0.6373475"
                           z3="5.67072"
                           zFract="0.24833899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23803"
                           xFract="0.28935822"
                           y3="1.29043"
                           yFract="0.2877136"
                           z3="7.49503"
                           zFract="0.34477457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51538"
                           xFract="0.2858429"
                           y3="3.5456"
                           yFract="0.79052511"
                           z3="7.72641"
                           zFract="0.34823185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81829"
                           xFract="0.78841959"
                           y3="1.28843"
                           yFract="0.28726768"
                           z3="7.72755"
                           zFract="0.34829576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11653"
                           xFract="0.78817214"
                           y3="3.55054"
                           yFract="0.79162653"
                           z3="7.8921"
                           zFract="0.34853017"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69142"
                           xFract="0.6081727"
                           y3="2.69052"
                           yFract="0.59987693"
                           z3="10.26421"
                           zFract="0.46592268"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50673"
                           xFract="0.96957333"
                           y3="4.33717"
                           yFract="0.96701315"
                           z3="8.96036"
                           zFract="0.39357299"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82288"
                           xFract="0.44775287"
                           y3="4.36377"
                           yFract="0.97294387"
                           z3="8.93999"
                           zFract="0.40031241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06382"
                           xFract="0.13656774"
                           y3="0.62217"
                           yFract="0.1387187"
                           z3="5.34059"
                           zFract="0.24769787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35412"
                           xFract="0.13712978"
                           y3="2.86317"
                           yFract="0.63837088"
                           z3="5.51526"
                           zFract="0.2484676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65549"
                           xFract="0.63769839"
                           y3="0.6214"
                           yFract="0.13854702"
                           z3="5.50288"
                           zFract="0.24787277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94106"
                           xFract="0.63829002"
                           y3="2.8539"
                           yFract="0.63630405"
                           z3="5.68442"
                           zFract="0.24899426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23934"
                           xFract="0.29069211"
                           y3="1.2807"
                           yFract="0.2855442"
                           z3="7.51163"
                           zFract="0.34556973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52629"
                           xFract="0.28765447"
                           y3="3.54828"
                           yFract="0.79112265"
                           z3="7.74323"
                           zFract="0.34898895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81759"
                           xFract="0.78687599"
                           y3="1.30111"
                           yFract="0.2900948"
                           z3="7.74586"
                           zFract="0.34913992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11373"
                           xFract="0.78651021"
                           y3="3.56063"
                           yFract="0.7938762"
                           z3="7.91674"
                           zFract="0.34968316"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69211"
                           xFract="0.61235987"
                           y3="2.65402"
                           yFract="0.59173891"
                           z3="10.29692"
                           zFract="0.46752391"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48923"
                           xFract="0.96729625"
                           y3="4.32721"
                           yFract="0.96479247"
                           z3="8.93737"
                           zFract="0.39255615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82959"
                           xFract="0.44572379"
                           y3="4.39372"
                           yFract="0.9796215"
                           z3="8.88644"
                           zFract="0.39771817"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07094"
                           xFract="0.13681363"
                           y3="0.63235"
                           yFract="0.14098842"
                           z3="5.30664"
                           zFract="0.2460596"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35456"
                           xFract="0.13814333"
                           y3="2.85481"
                           yFract="0.63650694"
                           z3="5.50047"
                           zFract="0.24778295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65067"
                           xFract="0.63573589"
                           y3="0.63068"
                           yFract="0.14061608"
                           z3="5.47304"
                           zFract="0.24646424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94002"
                           xFract="0.63912739"
                           y3="2.84455"
                           yFract="0.63421937"
                           z3="5.71182"
                           zFract="0.25030477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24196"
                           xFract="0.29335991"
                           y3="1.26124"
                           yFract="0.28120541"
                           z3="7.54483"
                           zFract="0.34716003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5481"
                           xFract="0.29127457"
                           y3="3.55365"
                           yFract="0.79231994"
                           z3="7.77686"
                           zFract="0.35050269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81619"
                           xFract="0.78378769"
                           y3="1.32648"
                           yFract="0.29575128"
                           z3="7.78249"
                           zFract="0.35082867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10812"
                           xFract="0.78318439"
                           y3="3.58081"
                           yFract="0.79837552"
                           z3="7.96601"
                           zFract="0.35198871"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.6935"
                           xFract="0.62073836"
                           y3="2.5810"
                           yFract="0.5754584"
                           z3="10.36233"
                           zFract="0.47072591"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45422"
                           xFract="0.96274016"
                           y3="4.30729"
                           yFract="0.96035112"
                           z3="8.8914"
                           zFract="0.39052298"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.84301"
                           xFract="0.44166786"
                           y3="4.4536"
                           yFract="0.99297232"
                           z3="8.77936"
                           zFract="0.39253066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06859"
                           xFract="0.13647148"
                           y3="0.63134"
                           yFract="0.14076323"
                           z3="5.31103"
                           zFract="0.24627505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35395"
                           xFract="0.13776329"
                           y3="2.85717"
                           yFract="0.63703312"
                           z3="5.51297"
                           zFract="0.24837014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65196"
                           xFract="0.63609302"
                           y3="0.62971"
                           yFract="0.14039981"
                           z3="5.47695"
                           zFract="0.24664649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94104"
                           xFract="0.63934902"
                           y3="2.84433"
                           yFract="0.63417032"
                           z3="5.72187"
                           zFract="0.25077605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2409"
                           xFract="0.28913008"
                           y3="1.29748"
                           yFract="0.28928546"
                           z3="7.53139"
                           zFract="0.34646888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55027"
                           xFract="0.29210836"
                           y3="3.54992"
                           yFract="0.7914883"
                           z3="7.78956"
                           zFract="0.35110146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81915"
                           xFract="0.78307717"
                           y3="1.33803"
                           yFract="0.29832647"
                           z3="7.79875"
                           zFract="0.3515675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11998"
                           xFract="0.78606813"
                           y3="3.57549"
                           yFract="0.79718937"
                           z3="7.98372"
                           zFract="0.35279839"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69516"
                           xFract="0.62561061"
                           y3="2.54002"
                           yFract="0.56632153"
                           z3="10.37249"
                           zFract="0.4712686"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43463"
                           xFract="0.96042331"
                           y3="4.29405"
                           yFract="0.95739913"
                           z3="8.87516"
                           zFract="0.38983591"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.84385"
                           xFract="0.44022319"
                           y3="4.46807"
                           yFract="0.99619854"
                           z3="8.74637"
                           zFract="0.39094861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06226"
                           xFract="0.1355498"
                           y3="0.62862"
                           yFract="0.14015679"
                           z3="5.32288"
                           zFract="0.24685658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35232"
                           xFract="0.13674181"
                           y3="2.86353"
                           yFract="0.63845115"
                           z3="5.54669"
                           zFract="0.2499541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65542"
                           xFract="0.6370507"
                           y3="0.62711"
                           yFract="0.13982012"
                           z3="5.48747"
                           zFract="0.24713686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94379"
                           xFract="0.63994509"
                           y3="2.84375"
                           yFract="0.63404101"
                           z3="5.74897"
                           zFract="0.25204684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23805"
                           xFract="0.27772498"
                           y3="1.39521"
                           yFract="0.31107529"
                           z3="7.49512"
                           zFract="0.34460376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55611"
                           xFract="0.29435469"
                           y3="3.53986"
                           yFract="0.78924533"
                           z3="7.82382"
                           zFract="0.35271675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82713"
                           xFract="0.78115813"
                           y3="1.3692"
                           yFract="0.30527611"
                           z3="7.8426"
                           zFract="0.35355992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15199"
                           xFract="0.79384922"
                           y3="3.56115"
                           yFract="0.79399213"
                           z3="8.03149"
                           zFract="0.35498231"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69964"
                           xFract="0.63875244"
                           y3="2.42949"
                           yFract="0.54167781"
                           z3="10.39991"
                           zFract="0.47273311"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38178"
                           xFract="0.95417412"
                           y3="4.25832"
                           yFract="0.94943279"
                           z3="8.83135"
                           zFract="0.38798246"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26955"
                           xFract="0.43632883"
                           y3="0.02198"
                           yFract="0.00490065"
                           z3="8.34085"
                           zFract="0.38668214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06318"
                           xFract="0.13568434"
                           y3="0.62901"
                           yFract="0.14024374"
                           z3="5.32117"
                           zFract="0.24677265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35255"
                           xFract="0.13688734"
                           y3="2.86262"
                           yFract="0.63824825"
                           z3="5.54183"
                           zFract="0.24972581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65492"
                           xFract="0.63691183"
                           y3="0.62749"
                           yFract="0.13990484"
                           z3="5.48595"
                           zFract="0.247066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94339"
                           xFract="0.63985887"
                           y3="2.84383"
                           yFract="0.63405884"
                           z3="5.74506"
                           zFract="0.25186351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23846"
                           xFract="0.27937023"
                           y3="1.38111"
                           yFract="0.30793156"
                           z3="7.50035"
                           zFract="0.34487272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55527"
                           xFract="0.29403125"
                           y3="3.54131"
                           yFract="0.78956862"
                           z3="7.81888"
                           zFract="0.35248384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82598"
                           xFract="0.78143558"
                           y3="1.3647"
                           yFract="0.3042728"
                           z3="7.83628"
                           zFract="0.35327277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14737"
                           xFract="0.79272614"
                           y3="3.56322"
                           yFract="0.79445366"
                           z3="8.0246"
                           zFract="0.35466732"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69899"
                           xFract="0.63685533"
                           y3="2.44544"
                           yFract="0.54523402"
                           z3="10.39595"
                           zFract="0.47252164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38941"
                           xFract="0.95507725"
                           y3="4.26347"
                           yFract="0.95058103"
                           z3="8.83767"
                           zFract="0.38824982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26922"
                           xFract="0.43689031"
                           y3="0.01635"
                           yFract="0.00364539"
                           z3="8.35369"
                           zFract="0.38729789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05873"
                           xFract="0.13524607"
                           y3="0.62521"
                           yFract="0.13939649"
                           z3="5.33823"
                           zFract="0.24759621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3542"
                           xFract="0.1356037"
                           y3="2.87705"
                           yFract="0.64146556"
                           z3="5.5438"
                           zFract="0.24978984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65816"
                           xFract="0.63781476"
                           y3="0.6250"
                           yFract="0.13934967"
                           z3="5.50159"
                           zFract="0.24779823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94537"
                           xFract="0.63995179"
                           y3="2.84644"
                           yFract="0.63464077"
                           z3="5.7468"
                           zFract="0.25193547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24214"
                           xFract="0.27843907"
                           y3="1.3959"
                           yFract="0.31122913"
                           z3="7.48648"
                           zFract="0.34418344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56895"
                           xFract="0.29522219"
                           y3="3.5544"
                           yFract="0.79248716"
                           z3="7.83085"
                           zFract="0.35298688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82953"
                           xFract="0.78256392"
                           y3="1.36072"
                           yFract="0.30338542"
                           z3="7.8514"
                           zFract="0.35398207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12727"
                           xFract="0.78910456"
                           y3="3.56084"
                           yFract="0.79392302"
                           z3="8.0228"
                           zFract="0.35464443"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70178"
                           xFract="0.64132299"
                           y3="2.41007"
                           yFract="0.53734794"
                           z3="10.37673"
                           zFract="0.47166644"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38861"
                           xFract="0.95525911"
                           y3="4.26044"
                           yFract="0.94990547"
                           z3="8.84559"
                           zFract="0.38863062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26231"
                           xFract="0.43497355"
                           y3="0.02158"
                           yFract="0.00481147"
                           z3="8.33368"
                           zFract="0.38636563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05219"
                           xFract="0.13460364"
                           y3="0.61961"
                           yFract="0.13814792"
                           z3="5.36335"
                           zFract="0.24880883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35662"
                           xFract="0.1337126"
                           y3="2.89829"
                           yFract="0.64620122"
                           z3="5.54672"
                           zFract="0.24988506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66293"
                           xFract="0.63914343"
                           y3="0.62134"
                           yFract="0.13853364"
                           z3="5.52461"
                           zFract="0.24887596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94828"
                           xFract="0.6400879"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.74937"
                           zFract="0.25204184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24755"
                           xFract="0.27706715"
                           y3="1.41767"
                           yFract="0.31608296"
                           z3="7.46606"
                           zFract="0.34316867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58909"
                           xFract="0.29697566"
                           y3="3.57367"
                           yFract="0.79678359"
                           z3="7.84847"
                           zFract="0.35372736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83475"
                           xFract="0.78422393"
                           y3="1.35486"
                           yFract="0.30207887"
                           z3="7.87367"
                           zFract="0.35502682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09767"
                           xFract="0.78377185"
                           y3="3.55733"
                           yFract="0.79314043"
                           z3="8.02017"
                           zFract="0.3546117"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.7059"
                           xFract="0.6479014"
                           y3="2.35801"
                           yFract="0.52574067"
                           z3="10.34844"
                           zFract="0.47040764"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38744"
                           xFract="0.95552714"
                           y3="4.25599"
                           yFract="0.9489133"
                           z3="8.85726"
                           zFract="0.38919166"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25213"
                           xFract="0.43215139"
                           y3="0.02927"
                           yFract="0.00652602"
                           z3="8.30423"
                           zFract="0.38499361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0529"
                           xFract="0.1340501"
                           y3="0.62583"
                           yFract="0.13953473"
                           z3="5.37166"
                           zFract="0.24918821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36058"
                           xFract="0.13318986"
                           y3="2.90989"
                           yFract="0.64878755"
                           z3="5.5371"
                           zFract="0.24940068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66468"
                           xFract="0.63872875"
                           y3="0.62812"
                           yFract="0.14004531"
                           z3="5.53152"
                           zFract="0.24918539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94783"
                           xFract="0.64037518"
                           y3="2.84691"
                           yFract="0.63474556"
                           z3="5.74589"
                           zFract="0.25188468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25651"
                           xFract="0.27774318"
                           y3="1.42718"
                           yFract="0.3182033"
                           z3="7.46343"
                           zFract="0.34300293"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57589"
                           xFract="0.29339528"
                           y3="3.58293"
                           yFract="0.79884819"
                           z3="7.85417"
                           zFract="0.35401874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83288"
                           xFract="0.78599702"
                           y3="1.33564"
                           yFract="0.29779359"
                           z3="7.87799"
                           zFract="0.355268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10607"
                           xFract="0.78471944"
                           y3="3.56342"
                           yFract="0.79449825"
                           z3="8.01537"
                           zFract="0.35435097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70835"
                           xFract="0.65200013"
                           y3="2.32537"
                           yFract="0.51846327"
                           z3="10.32777"
                           zFract="0.4694805"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38604"
                           xFract="0.95650149"
                           y3="4.24478"
                           yFract="0.94641392"
                           z3="8.86849"
                           zFract="0.38974391"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24119"
                           xFract="0.42835822"
                           y3="0.04438"
                           yFract="0.00989494"
                           z3="8.29902"
                           zFract="0.38475429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05318"
                           xFract="0.13382658"
                           y3="0.62833"
                           yFract="0.14009213"
                           z3="5.37501"
                           zFract="0.24934118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36217"
                           xFract="0.13297748"
                           y3="2.91457"
                           yFract="0.649831"
                           z3="5.53323"
                           zFract="0.2492058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66538"
                           xFract="0.63856088"
                           y3="0.63085"
                           yFract="0.14065398"
                           z3="5.5343"
                           zFract="0.24930989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94764"
                           xFract="0.64048949"
                           y3="2.84555"
                           yFract="0.63444233"
                           z3="5.74448"
                           zFract="0.25182102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26013"
                           xFract="0.27801766"
                           y3="1.43101"
                           yFract="0.31905724"
                           z3="7.46238"
                           zFract="0.34293658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57056"
                           xFract="0.29195058"
                           y3="3.58666"
                           yFract="0.79967983"
                           z3="7.85646"
                           zFract="0.35413586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83213"
                           xFract="0.78671275"
                           y3="1.32789"
                           yFract="0.29606566"
                           z3="7.87973"
                           zFract="0.35536515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10945"
                           xFract="0.78509968"
                           y3="3.56588"
                           yFract="0.79504673"
                           z3="8.01344"
                           zFract="0.35424611"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70934"
                           xFract="0.65365311"
                           y3="2.31221"
                           yFract="0.51552913"
                           z3="10.31943"
                           zFract="0.46910639"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38548"
                           xFract="0.95689522"
                           y3="4.24026"
                           yFract="0.94540614"
                           z3="8.87302"
                           zFract="0.38996667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23678"
                           xFract="0.42682927"
                           y3="0.05047"
                           yFract="0.01125276"
                           z3="8.29692"
                           zFract="0.38465783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05996"
                           xFract="0.13400673"
                           y3="0.63851"
                           yFract="0.14236185"
                           z3="5.36981"
                           zFract="0.24905943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36416"
                           xFract="0.13322671"
                           y3="2.91579"
                           yFract="0.65010301"
                           z3="5.52492"
                           zFract="0.24880621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66446"
                           xFract="0.63756005"
                           y3="0.63826"
                           yFract="0.14230611"
                           z3="5.52728"
                           zFract="0.24896918"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94625"
                           xFract="0.64030628"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.74555"
                           zFract="0.25187677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26463"
                           xFract="0.27838786"
                           y3="1.43551"
                           yFract="0.32006056"
                           z3="7.46613"
                           zFract="0.34309289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57081"
                           xFract="0.2929074"
                           y3="3.57848"
                           yFract="0.79785602"
                           z3="7.85066"
                           zFract="0.35387533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83034"
                           xFract="0.78640223"
                           y3="1.32757"
                           yFract="0.29599431"
                           z3="7.86728"
                           zFract="0.35478384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10912"
                           xFract="0.78480265"
                           y3="3.56798"
                           yFract="0.79551495"
                           z3="8.00624"
                           zFract="0.35390408"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70987"
                           xFract="0.65526046"
                           y3="2.29866"
                           yFract="0.51250803"
                           z3="10.31333"
                           zFract="0.46883988"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37949"
                           xFract="0.95722097"
                           y3="4.2269"
                           yFract="0.9424274"
                           z3="8.89035"
                           zFract="0.39082337"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23128"
                           xFract="0.42499297"
                           y3="0.05743"
                           yFract="0.01280456"
                           z3="8.30265"
                           zFract="0.38493225"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06439"
                           xFract="0.13412462"
                           y3="0.64516"
                           yFract="0.14384453"
                           z3="5.36641"
                           zFract="0.24887523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36546"
                           xFract="0.13338919"
                           y3="2.91659"
                           yFract="0.65028137"
                           z3="5.51948"
                           zFract="0.24854463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66387"
                           xFract="0.63690733"
                           y3="0.64311"
                           yFract="0.14338747"
                           z3="5.52268"
                           zFract="0.24874589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94533"
                           xFract="0.64018395"
                           y3="2.84428"
                           yFract="0.63415918"
                           z3="5.74624"
                           zFract="0.25191279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26758"
                           xFract="0.27863055"
                           y3="1.43846"
                           yFract="0.32071829"
                           z3="7.46859"
                           zFract="0.34319544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57098"
                           xFract="0.29353445"
                           y3="3.57313"
                           yFract="0.79666319"
                           z3="7.84687"
                           zFract="0.35370508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82918"
                           xFract="0.78620241"
                           y3="1.32735"
                           yFract="0.29594526"
                           z3="7.85913"
                           zFract="0.35440328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1089"
                           xFract="0.78460796"
                           y3="3.56935"
                           yFract="0.7958204"
                           z3="8.00153"
                           zFract="0.35368035"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71022"
                           xFract="0.65631214"
                           y3="2.2898"
                           yFract="0.51053261"
                           z3="10.30934"
                           zFract="0.46866554"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37558"
                           xFract="0.95743463"
                           y3="4.21817"
                           yFract="0.94048097"
                           z3="8.90168"
                           zFract="0.39138343"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22769"
                           xFract="0.42379359"
                           y3="0.06198"
                           yFract="0.01381903"
                           z3="8.3064"
                           zFract="0.38511182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06865"
                           xFract="0.13469942"
                           y3="0.6474"
                           yFract="0.14434396"
                           z3="5.3623"
                           zFract="0.24866542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36508"
                           xFract="0.13296477"
                           y3="2.91975"
                           yFract="0.65098593"
                           z3="5.51934"
                           zFract="0.24853385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66436"
                           xFract="0.63700651"
                           y3="0.64307"
                           yFract="0.14337855"
                           z3="5.51616"
                           zFract="0.24843713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94633"
                           xFract="0.63961984"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.74471"
                           zFract="0.25182638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26446"
                           xFract="0.27836388"
                           y3="1.43543"
                           yFract="0.32004272"
                           z3="7.46956"
                           zFract="0.34325524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56948"
                           xFract="0.29278244"
                           y3="3.57729"
                           yFract="0.7975907"
                           z3="7.84559"
                           zFract="0.35364211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83316"
                           xFract="0.78797142"
                           y3="1.31835"
                           yFract="0.29393862"
                           z3="7.85002"
                           zFract="0.3539773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10545"
                           xFract="0.78328904"
                           y3="3.57522"
                           yFract="0.79712917"
                           z3="7.99896"
                           zFract="0.35355933"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71029"
                           xFract="0.65694429"
                           y3="2.28423"
                           yFract="0.50929072"
                           z3="10.30704"
                           zFract="0.4685662"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37416"
                           xFract="0.9583207"
                           y3="4.20772"
                           yFract="0.93815104"
                           z3="8.90534"
                           zFract="0.39157755"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22433"
                           xFract="0.42342943"
                           y3="0.05941"
                           yFract="0.01324602"
                           z3="8.31118"
                           zFract="0.38535118"/>
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                  <bondArray>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07159"
                           xFract="0.13509566"
                           y3="0.64895"
                           yFract="0.14468955"
                           z3="5.35945"
                           zFract="0.24851997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36482"
                           xFract="0.13267239"
                           y3="2.92193"
                           yFract="0.65147198"
                           z3="5.51924"
                           zFract="0.24852624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6647"
                           xFract="0.63707446"
                           y3="0.64305"
                           yFract="0.14337409"
                           z3="5.51166"
                           zFract="0.24822401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94701"
                           xFract="0.6392282"
                           y3="2.85581"
                           yFract="0.6367299"
                           z3="5.74366"
                           zFract="0.25176704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26231"
                           xFract="0.27818034"
                           y3="1.43334"
                           yFract="0.31957673"
                           z3="7.47023"
                           zFract="0.34329653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56845"
                           xFract="0.29226345"
                           y3="3.58017"
                           yFract="0.79823282"
                           z3="7.84471"
                           zFract="0.35359878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83591"
                           xFract="0.78919388"
                           y3="1.31213"
                           yFract="0.29255182"
                           z3="7.84372"
                           zFract="0.35368271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10306"
                           xFract="0.78237718"
                           y3="3.57927"
                           yFract="0.79803216"
                           z3="7.99718"
                           zFract="0.35347553"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71034"
                           xFract="0.65738155"
                           y3="2.28038"
                           yFract="0.50843233"
                           z3="10.30545"
                           zFract="0.46849752"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37317"
                           xFract="0.95893118"
                           y3="4.2005"
                           yFract="0.93654127"
                           z3="8.90786"
                           zFract="0.39171128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22201"
                           xFract="0.4231786"
                           y3="0.05763"
                           yFract="0.01284915"
                           z3="8.31449"
                           zFract="0.38551691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07202"
                           xFract="0.13504219"
                           y3="0.65018"
                           yFract="0.14496379"
                           z3="5.35657"
                           zFract="0.24838088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36533"
                           xFract="0.13259773"
                           y3="2.92349"
                           yFract="0.6518198"
                           z3="5.52508"
                           zFract="0.24879752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66708"
                           xFract="0.6371703"
                           y3="0.64633"
                           yFract="0.1441054"
                           z3="5.51042"
                           zFract="0.2481532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94691"
                           xFract="0.63881682"
                           y3="2.85934"
                           yFract="0.63751694"
                           z3="5.74214"
                           zFract="0.25168977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26043"
                           xFract="0.27779467"
                           y3="1.43354"
                           yFract="0.31962133"
                           z3="7.46831"
                           zFract="0.34321109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56817"
                           xFract="0.29255805"
                           y3="3.57703"
                           yFract="0.79753273"
                           z3="7.8430"
                           zFract="0.35352421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83731"
                           xFract="0.78966889"
                           y3="1.31029"
                           yFract="0.29214157"
                           z3="7.83794"
                           zFract="0.35340922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0990"
                           xFract="0.78183327"
                           y3="3.5771"
                           yFract="0.79754834"
                           z3="7.9955"
                           zFract="0.35341166"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71036"
                           xFract="0.65798515"
                           y3="2.27498"
                           yFract="0.50722835"
                           z3="10.29866"
                           zFract="0.46818633"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3715"
                           xFract="0.95954124"
                           y3="4.1921"
                           yFract="0.93466841"
                           z3="8.90715"
                           zFract="0.39169665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2187"
                           xFract="0.42295627"
                           y3="0.05387"
                           yFract="0.01201083"
                           z3="8.32062"
                           zFract="0.38582177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07219"
                           xFract="0.13502063"
                           y3="0.65067"
                           yFract="0.14507304"
                           z3="5.35544"
                           zFract="0.24832629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36553"
                           xFract="0.13256864"
                           y3="2.9241"
                           yFract="0.6519558"
                           z3="5.52738"
                           zFract="0.24890437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66802"
                           xFract="0.63720876"
                           y3="0.64762"
                           yFract="0.14439302"
                           z3="5.50993"
                           zFract="0.24812523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94687"
                           xFract="0.63865471"
                           y3="2.86073"
                           yFract="0.63782686"
                           z3="5.74154"
                           zFract="0.25165927"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25969"
                           xFract="0.27764272"
                           y3="1.43362"
                           yFract="0.31963916"
                           z3="7.46755"
                           zFract="0.34317726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56806"
                           xFract="0.29267339"
                           y3="3.5758"
                           yFract="0.79725849"
                           z3="7.84233"
                           zFract="0.35349499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83786"
                           xFract="0.78985519"
                           y3="1.30957"
                           yFract="0.29198104"
                           z3="7.83566"
                           zFract="0.35330133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0974"
                           xFract="0.78161946"
                           y3="3.57624"
                           yFract="0.79735659"
                           z3="7.99484"
                           zFract="0.3533866"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71036"
                           xFract="0.65822171"
                           y3="2.27285"
                           yFract="0.50675344"
                           z3="10.29599"
                           zFract="0.468064"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37085"
                           xFract="0.95978319"
                           y3="4.18879"
                           yFract="0.93393042"
                           z3="8.90687"
                           zFract="0.39169086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21739"
                           xFract="0.4228685"
                           y3="0.05238"
                           yFract="0.01167862"
                           z3="8.32304"
                           zFract="0.38594214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07164"
                           xFract="0.13475881"
                           y3="0.65207"
                           yFract="0.14538518"
                           z3="5.35415"
                           zFract="0.24826472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36595"
                           xFract="0.13239662"
                           y3="2.92638"
                           yFract="0.65246415"
                           z3="5.53132"
                           zFract="0.24908512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66957"
                           xFract="0.63702752"
                           y3="0.65195"
                           yFract="0.14535843"
                           z3="5.51281"
                           zFract="0.24824932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9472"
                           xFract="0.63859745"
                           y3="2.86182"
                           yFract="0.63806988"
                           z3="5.73913"
                           zFract="0.25154287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25932"
                           xFract="0.27846302"
                           y3="1.42559"
                           yFract="0.3178488"
                           z3="7.46978"
                           zFract="0.34329688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56732"
                           xFract="0.29307898"
                           y3="3.57086"
                           yFract="0.79615707"
                           z3="7.84156"
                           zFract="0.35346907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83566"
                           xFract="0.7897475"
                           y3="1.30671"
                           yFract="0.29134338"
                           z3="7.83129"
                           zFract="0.35310641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09441"
                           xFract="0.78145123"
                           y3="3.57255"
                           yFract="0.79653387"
                           z3="7.99526"
                           zFract="0.35342119"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70999"
                           xFract="0.65889874"
                           y3="2.26611"
                           yFract="0.5052507"
                           z3="10.28836"
                           zFract="0.46771657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36865"
                           xFract="0.96007422"
                           y3="4.18234"
                           yFract="0.93249233"
                           z3="8.90133"
                           zFract="0.39144677"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21404"
                           xFract="0.42212311"
                           y3="0.05326"
                           yFract="0.01187482"
                           z3="8.32493"
                           zFract="0.38603945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07125"
                           xFract="0.13457013"
                           y3="0.65309"
                           yFract="0.1456126"
                           z3="5.35322"
                           zFract="0.24822029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36626"
                           xFract="0.1322733"
                           y3="2.92803"
                           yFract="0.65283203"
                           z3="5.53418"
                           zFract="0.24921632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67069"
                           xFract="0.63689531"
                           y3="0.65509"
                           yFract="0.14605852"
                           z3="5.5149"
                           zFract="0.24833938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94744"
                           xFract="0.63855611"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.73738"
                           zFract="0.25145835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25905"
                           xFract="0.2790561"
                           y3="1.41978"
                           yFract="0.3165534"
                           z3="7.4714"
                           zFract="0.34338374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56678"
                           xFract="0.29337107"
                           y3="3.56729"
                           yFract="0.79536111"
                           z3="7.84101"
                           zFract="0.35345066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83406"
                           xFract="0.78966919"
                           y3="1.30463"
                           yFract="0.29087962"
                           z3="7.82813"
                           zFract="0.35296551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09225"
                           xFract="0.78133017"
                           y3="3.56988"
                           yFract="0.79593857"
                           z3="7.99557"
                           zFract="0.3534465"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70972"
                           xFract="0.65938963"
                           y3="2.26122"
                           yFract="0.50416042"
                           z3="10.28282"
                           zFract="0.46746431"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36705"
                           xFract="0.96028244"
                           y3="4.17768"
                           yFract="0.93145334"
                           z3="8.89732"
                           zFract="0.3912701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21161"
                           xFract="0.42158335"
                           y3="0.05389"
                           yFract="0.01201529"
                           z3="8.32631"
                           zFract="0.38611048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07138"
                           xFract="0.13463414"
                           y3="0.65274"
                           yFract="0.14553457"
                           z3="5.35354"
                           zFract="0.24823559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36615"
                           xFract="0.13231534"
                           y3="2.92746"
                           yFract="0.65270494"
                           z3="5.53319"
                           zFract="0.24917091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67031"
                           xFract="0.63694179"
                           y3="0.65401"
                           yFract="0.14581773"
                           z3="5.51418"
                           zFract="0.24830834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94735"
                           xFract="0.63856869"
                           y3="2.86234"
                           yFract="0.63818582"
                           z3="5.73798"
                           zFract="0.25148735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25914"
                           xFract="0.27885137"
                           y3="1.42178"
                           yFract="0.31699932"
                           z3="7.47084"
                           zFract="0.34335374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56696"
                           xFract="0.29326926"
                           y3="3.56852"
                           yFract="0.79563535"
                           z3="7.8412"
                           zFract="0.35345704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83461"
                           xFract="0.78969555"
                           y3="1.30535"
                           yFract="0.29104015"
                           z3="7.82922"
                           zFract="0.35301411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0930"
                           xFract="0.78137299"
                           y3="3.5708"
                           yFract="0.79614369"
                           z3="7.99547"
                           zFract="0.35343808"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70982"
                           xFract="0.65922238"
                           y3="2.2629"
                           yFract="0.504535"
                           z3="10.28473"
                           zFract="0.46755127"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3676"
                           xFract="0.96021107"
                           y3="4.17928"
                           yFract="0.93181007"
                           z3="8.8987"
                           zFract="0.3913309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21245"
                           xFract="0.42177018"
                           y3="0.05367"
                           yFract="0.01196624"
                           z3="8.32583"
                           zFract="0.38608579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07265"
                           xFract="0.13475416"
                           y3="0.65387"
                           yFract="0.14578651"
                           z3="5.35485"
                           zFract="0.2482918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36504"
                           xFract="0.13210186"
                           y3="2.92745"
                           yFract="0.65270271"
                           z3="5.53317"
                           zFract="0.24917318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66891"
                           xFract="0.63659006"
                           y3="0.65474"
                           yFract="0.14598049"
                           z3="5.51604"
                           zFract="0.24839885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94931"
                           xFract="0.63882656"
                           y3="2.86343"
                           yFract="0.63842885"
                           z3="5.73617"
                           zFract="0.25139453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25778"
                           xFract="0.27878613"
                           y3="1.4200"
                           yFract="0.31660245"
                           z3="7.47054"
                           zFract="0.34334649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56518"
                           xFract="0.29348045"
                           y3="3.56352"
                           yFract="0.79452055"
                           z3="7.84068"
                           zFract="0.35344601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83217"
                           xFract="0.789838"
                           y3="1.29982"
                           yFract="0.28980718"
                           z3="7.82568"
                           zFract="0.35286348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09115"
                           xFract="0.78173279"
                           y3="3.56434"
                           yFract="0.79470337"
                           z3="7.99622"
                           zFract="0.35348957"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70912"
                           xFract="0.65974454"
                           y3="2.25698"
                           yFract="0.50321508"
                           z3="10.28261"
                           zFract="0.46746322"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36635"
                           xFract="0.96022263"
                           y3="4.1770"
                           yFract="0.93130173"
                           z3="8.89232"
                           zFract="0.3910375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20949"
                           xFract="0.42154666"
                           y3="0.05053"
                           yFract="0.01126614"
                           z3="8.32736"
                           zFract="0.38617171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0736"
                           xFract="0.13484342"
                           y3="0.65472"
                           yFract="0.14597603"
                           z3="5.35584"
                           zFract="0.24833432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.13194139"
                           y3="2.92745"
                           yFract="0.65270271"
                           z3="5.53315"
                           zFract="0.24917464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66786"
                           xFract="0.63632598"
                           y3="0.65529"
                           yFract="0.14610311"
                           z3="5.51743"
                           zFract="0.2484665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95079"
                           xFract="0.63902051"
                           y3="2.86426"
                           yFract="0.63861391"
                           z3="5.7348"
                           zFract="0.25132428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25676"
                           xFract="0.27873776"
                           y3="1.41866"
                           yFract="0.31630369"
                           z3="7.47031"
                           zFract="0.34334083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56385"
                           xFract="0.29364203"
                           y3="3.55975"
                           yFract="0.79367999"
                           z3="7.84029"
                           zFract="0.35343776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83034"
                           xFract="0.78994512"
                           y3="1.29567"
                           yFract="0.2888819"
                           z3="7.82302"
                           zFract="0.35275027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08976"
                           xFract="0.78200494"
                           y3="3.55947"
                           yFract="0.79361756"
                           z3="7.99679"
                           zFract="0.35352859"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70859"
                           xFract="0.66013741"
                           y3="2.25252"
                           yFract="0.50222068"
                           z3="10.28101"
                           zFract="0.46739676"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3654"
                           xFract="0.96022889"
                           y3="4.17529"
                           yFract="0.93092047"
                           z3="8.88752"
                           zFract="0.39081678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20726"
                           xFract="0.42137764"
                           y3="0.04817"
                           yFract="0.01073996"
                           z3="8.32851"
                           zFract="0.38623631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07379"
                           xFract="0.13496789"
                           y3="0.65393"
                           yFract="0.14579989"
                           z3="5.35619"
                           zFract="0.2483516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36431"
                           xFract="0.13196628"
                           y3="2.9274"
                           yFract="0.65269157"
                           z3="5.53151"
                           zFract="0.24909711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66744"
                           xFract="0.6363725"
                           y3="0.65414"
                           yFract="0.14584671"
                           z3="5.51674"
                           zFract="0.2484371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.63902211"
                           y3="2.86435"
                           yFract="0.63863397"
                           z3="5.73403"
                           zFract="0.25128765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2545"
                           xFract="0.27871843"
                           y3="1.4149"
                           yFract="0.31546536"
                           z3="7.47123"
                           zFract="0.34339701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56539"
                           xFract="0.29437067"
                           y3="3.55587"
                           yFract="0.79281491"
                           z3="7.83938"
                           zFract="0.35339689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8284"
                           xFract="0.79000987"
                           y3="1.29171"
                           yFract="0.28799898"
                           z3="7.81983"
                           zFract="0.35261208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08472"
                           xFract="0.78163474"
                           y3="3.55403"
                           yFract="0.79240466"
                           z3="7.99753"
                           zFract="0.35358711"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70777"
                           xFract="0.66066192"
                           y3="2.24637"
                           yFract="0.50084948"
                           z3="10.28125"
                           zFract="0.46742071"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3640"
                           xFract="0.96011149"
                           y3="4.17391"
                           yFract="0.93061278"
                           z3="8.88364"
                           zFract="0.39064019"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20481"
                           xFract="0.42140821"
                           y3="0.04363"
                           yFract="0.00972772"
                           z3="8.3274"
                           zFract="0.38619863"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07389"
                           xFract="0.13503276"
                           y3="0.65352"
                           yFract="0.14570848"
                           z3="5.35638"
                           zFract="0.24836095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36437"
                           xFract="0.13198121"
                           y3="2.92737"
                           yFract="0.65268488"
                           z3="5.53065"
                           zFract="0.24905643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66722"
                           xFract="0.63639549"
                           y3="0.65355"
                           yFract="0.14571516"
                           z3="5.51638"
                           zFract="0.24842175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95087"
                           xFract="0.63902153"
                           y3="2.86439"
                           yFract="0.63864289"
                           z3="5.73362"
                           zFract="0.25126819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25333"
                           xFract="0.27870992"
                           y3="1.41294"
                           yFract="0.31502836"
                           z3="7.4717"
                           zFract="0.34342582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56619"
                           xFract="0.29474968"
                           y3="3.55385"
                           yFract="0.79236453"
                           z3="7.8389"
                           zFract="0.35337532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8274"
                           xFract="0.79004533"
                           y3="1.28965"
                           yFract="0.28753969"
                           z3="7.81817"
                           zFract="0.35254013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08209"
                           xFract="0.78144059"
                           y3="3.5512"
                           yFract="0.79177369"
                           z3="7.99792"
                           zFract="0.35361781"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70735"
                           xFract="0.66093612"
                           y3="2.24317"
                           yFract="0.50013601"
                           z3="10.28137"
                           zFract="0.46743293"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36327"
                           xFract="0.96004922"
                           y3="4.1732"
                           yFract="0.93045448"
                           z3="8.88162"
                           zFract="0.39054824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20353"
                           xFract="0.42142286"
                           y3="0.04127"
                           yFract="0.00920154"
                           z3="8.32682"
                           zFract="0.38617891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07289"
                           xFract="0.13504268"
                           y3="0.65169"
                           yFract="0.14530046"
                           z3="5.35496"
                           zFract="0.24829994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3651"
                           xFract="0.13234446"
                           y3="2.92537"
                           yFract="0.65223896"
                           z3="5.53069"
                           zFract="0.24905955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66755"
                           xFract="0.63666365"
                           y3="0.65171"
                           yFract="0.14530492"
                           z3="5.51431"
                           zFract="0.24832627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94914"
                           xFract="0.6389303"
                           y3="2.8622"
                           yFract="0.63815461"
                           z3="5.73314"
                           zFract="0.25125421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2514"
                           xFract="0.27860445"
                           y3="1.41053"
                           yFract="0.31449103"
                           z3="7.4714"
                           zFract="0.34342127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5639"
                           xFract="0.29465125"
                           y3="3.55075"
                           yFract="0.79167336"
                           z3="7.8375"
                           zFract="0.35332109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82577"
                           xFract="0.79007227"
                           y3="1.28657"
                           yFract="0.28685297"
                           z3="7.81637"
                           zFract="0.35246511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08106"
                           xFract="0.78160464"
                           y3="3.54793"
                           yFract="0.79104461"
                           z3="7.99873"
                           zFract="0.35366444"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70657"
                           xFract="0.6614628"
                           y3="2.23707"
                           yFract="0.49877595"
                           z3="10.28269"
                           zFract="0.4675076"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36175"
                           xFract="0.96003079"
                           y3="4.17072"
                           yFract="0.92990154"
                           z3="8.87911"
                           zFract="0.39043842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20171"
                           xFract="0.42164075"
                           y3="0.03614"
                           yFract="0.00805776"
                           z3="8.3253"
                           zFract="0.38612107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07125"
                           xFract="0.13505992"
                           y3="0.64868"
                           yFract="0.14462935"
                           z3="5.35264"
                           zFract="0.24820031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36631"
                           xFract="0.13294379"
                           y3="2.92208"
                           yFract="0.65150542"
                           z3="5.53076"
                           zFract="0.24906486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66808"
                           xFract="0.63710263"
                           y3="0.64868"
                           yFract="0.14462935"
                           z3="5.51089"
                           zFract="0.24816855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94627"
                           xFract="0.63877638"
                           y3="2.85859"
                           yFract="0.63734973"
                           z3="5.73233"
                           zFract="0.25123033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24823"
                           xFract="0.27843141"
                           y3="1.40657"
                           yFract="0.31360811"
                           z3="7.4709"
                           zFract="0.34341345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56014"
                           xFract="0.29448964"
                           y3="3.54566"
                           yFract="0.79053849"
                           z3="7.83518"
                           zFract="0.35323106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8231"
                           xFract="0.79011917"
                           y3="1.2815"
                           yFract="0.28572257"
                           z3="7.8134"
                           zFract="0.35234125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07937"
                           xFract="0.78187653"
                           y3="3.54254"
                           yFract="0.78984286"
                           z3="8.00007"
                           zFract="0.3537415"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70529"
                           xFract="0.66233151"
                           y3="2.22702"
                           yFract="0.49653521"
                           z3="10.28485"
                           zFract="0.46762993"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35925"
                           xFract="0.96000171"
                           y3="4.16663"
                           yFract="0.92898964"
                           z3="8.87497"
                           zFract="0.39025726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1987"
                           xFract="0.42199619"
                           y3="0.0277"
                           yFract="0.00617598"
                           z3="8.32279"
                           zFract="0.3860255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07071"
                           xFract="0.13512211"
                           y3="0.64718"
                           yFract="0.14429491"
                           z3="5.35146"
                           zFract="0.24814874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36542"
                           xFract="0.13306937"
                           y3="2.9194"
                           yFract="0.65090789"
                           z3="5.53129"
                           zFract="0.24909689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66705"
                           xFract="0.63717671"
                           y3="0.64622"
                           yFract="0.14408087"
                           z3="5.51034"
                           zFract="0.2481497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94596"
                           xFract="0.63895523"
                           y3="2.85644"
                           yFract="0.63687036"
                           z3="5.73245"
                           zFract="0.25124047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24704"
                           xFract="0.27863116"
                           y3="1.4027"
                           yFract="0.31274526"
                           z3="7.4701"
                           zFract="0.34338563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55834"
                           xFract="0.29447372"
                           y3="3.54267"
                           yFract="0.78987184"
                           z3="7.83357"
                           zFract="0.35316533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82156"
                           xFract="0.78997026"
                           y3="1.28016"
                           yFract="0.2854238"
                           z3="7.81303"
                           zFract="0.35233049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07804"
                           xFract="0.78192372"
                           y3="3.5398"
                           yFract="0.78923195"
                           z3="7.99947"
                           zFract="0.35372162"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70459"
                           xFract="0.66276704"
                           y3="2.22188"
                           yFract="0.4953892"
                           z3="10.28472"
                           zFract="0.4676344"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3581"
                           xFract="0.96005371"
                           y3="4.16416"
                           yFract="0.92843893"
                           z3="8.87474"
                           zFract="0.39025386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19722"
                           xFract="0.42212544"
                           y3="0.02396"
                           yFract="0.00534211"
                           z3="8.32097"
                           zFract="0.38595021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06911"
                           xFract="0.1353159"
                           y3="0.64265"
                           yFract="0.14328491"
                           z3="5.3479"
                           zFract="0.24799307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36275"
                           xFract="0.13344501"
                           y3="2.91137"
                           yFract="0.64911753"
                           z3="5.53287"
                           zFract="0.2491925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66395"
                           xFract="0.63739592"
                           y3="0.63885"
                           yFract="0.14243766"
                           z3="5.50867"
                           zFract="0.24809221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94504"
                           xFract="0.63949372"
                           y3="2.84999"
                           yFract="0.63543227"
                           z3="5.73282"
                           zFract="0.25127135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2435"
                           xFract="0.2792362"
                           y3="1.39109"
                           yFract="0.3101567"
                           z3="7.46772"
                           zFract="0.34330302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55296"
                           xFract="0.29442873"
                           y3="3.53371"
                           yFract="0.78787413"
                           z3="7.82873"
                           zFract="0.35296762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81696"
                           xFract="0.7895252"
                           y3="1.27616"
                           yFract="0.28453196"
                           z3="7.81192"
                           zFract="0.3522981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07403"
                           xFract="0.7820614"
                           y3="3.53158"
                           yFract="0.78739922"
                           z3="7.99765"
                           zFract="0.35366111"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.7025"
                           xFract="0.66407557"
                           y3="2.20646"
                           yFract="0.49195116"
                           z3="10.28432"
                           zFract="0.46764732"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35467"
                           xFract="0.96021356"
                           y3="4.15675"
                           yFract="0.9267868"
                           z3="8.87404"
                           zFract="0.39024313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19278"
                           xFract="0.42251428"
                           y3="0.01273"
                           yFract="0.00283827"
                           z3="8.31552"
                           zFract="0.38572481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06852"
                           xFract="0.13538953"
                           y3="0.64096"
                           yFract="0.14290811"
                           z3="5.34658"
                           zFract="0.24793536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36176"
                           xFract="0.13358569"
                           y3="2.90838"
                           yFract="0.64845088"
                           z3="5.53346"
                           zFract="0.24922817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6628"
                           xFract="0.6374779"
                           y3="0.63611"
                           yFract="0.14182675"
                           z3="5.50806"
                           zFract="0.24807135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9447"
                           xFract="0.63969454"
                           y3="2.84759"
                           yFract="0.63489717"
                           z3="5.73295"
                           zFract="0.25128246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24218"
                           xFract="0.2794608"
                           y3="1.38677"
                           yFract="0.30919351"
                           z3="7.46683"
                           zFract="0.34327208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55096"
                           xFract="0.29441302"
                           y3="3.53037"
                           yFract="0.78712944"
                           z3="7.82692"
                           zFract="0.35289363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81525"
                           xFract="0.78935898"
                           y3="1.27468"
                           yFract="0.28420198"
                           z3="7.81151"
                           zFract="0.35228618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07254"
                           xFract="0.78211208"
                           y3="3.52853"
                           yFract="0.7867192"
                           z3="7.99698"
                           zFract="0.35363891"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70172"
                           xFract="0.66456116"
                           y3="2.20073"
                           yFract="0.49067361"
                           z3="10.28417"
                           zFract="0.46765207"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35339"
                           xFract="0.96027152"
                           y3="4.1540"
                           yFract="0.92617366"
                           z3="8.87378"
                           zFract="0.39023916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19113"
                           xFract="0.42265842"
                           y3="0.00856"
                           yFract="0.00190853"
                           z3="8.31349"
                           zFract="0.38564082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06637"
                           xFract="0.13544811"
                           y3="0.63669"
                           yFract="0.14195607"
                           z3="5.34619"
                           zFract="0.2479303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35936"
                           xFract="0.1335293"
                           y3="2.90471"
                           yFract="0.64763262"
                           z3="5.53243"
                           zFract="0.24919266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66151"
                           xFract="0.63770275"
                           y3="0.63184"
                           yFract="0.14087471"
                           z3="5.50912"
                           zFract="0.24813218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94395"
                           xFract="0.63998269"
                           y3="2.84369"
                           yFract="0.63402763"
                           z3="5.73182"
                           zFract="0.25123786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23984"
                           xFract="0.27966923"
                           y3="1.38082"
                           yFract="0.3078669"
                           z3="7.46548"
                           zFract="0.34322512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5459"
                           xFract="0.29389013"
                           y3="3.52627"
                           yFract="0.78621531"
                           z3="7.82448"
                           zFract="0.35280003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81287"
                           xFract="0.78958189"
                           y3="1.26853"
                           yFract="0.28283078"
                           z3="7.81207"
                           zFract="0.35232972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07262"
                           xFract="0.7826451"
                           y3="3.52387"
                           yFract="0.7856802"
                           z3="7.99549"
                           zFract="0.35357621"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70089"
                           xFract="0.66511815"
                           y3="2.19427"
                           yFract="0.48923329"
                           z3="10.28273"
                           zFract="0.46759736"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35142"
                           xFract="0.96043487"
                           y3="4.1491"
                           yFract="0.92508116"
                           z3="8.87408"
                           zFract="0.39026717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18809"
                           xFract="0.42283259"
                           y3="0.0017"
                           yFract="0.00037903"
                           z3="8.31236"
                           zFract="0.38560777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06427"
                           xFract="0.13550413"
                           y3="0.63253"
                           yFract="0.14102856"
                           z3="5.3458"
                           zFract="0.24792492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35703"
                           xFract="0.13347534"
                           y3="2.90114"
                           yFract="0.64683665"
                           z3="5.53142"
                           zFract="0.24915773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66026"
                           xFract="0.63792088"
                           y3="0.6277"
                           yFract="0.13995166"
                           z3="5.51015"
                           zFract="0.24819126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94322"
                           xFract="0.64026359"
                           y3="2.83989"
                           yFract="0.63318038"
                           z3="5.73073"
                           zFract="0.25119492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23757"
                           xFract="0.27987342"
                           y3="1.37503"
                           yFract="0.30657597"
                           z3="7.46416"
                           zFract="0.3431791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54098"
                           xFract="0.29338209"
                           y3="3.52228"
                           yFract="0.7853257"
                           z3="7.82209"
                           zFract="0.3527082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81056"
                           xFract="0.78979945"
                           y3="1.26255"
                           yFract="0.28149749"
                           z3="7.8126"
                           zFract="0.35237136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07269"
                           xFract="0.78316174"
                           y3="3.51934"
                           yFract="0.7846702"
                           z3="7.99403"
                           zFract="0.35351473"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70008"
                           xFract="0.66565903"
                           y3="2.18799"
                           yFract="0.4878331"
                           z3="10.28134"
                           zFract="0.46754465"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3495"
                           xFract="0.96059344"
                           y3="4.14433"
                           yFract="0.92401764"
                           z3="8.87437"
                           zFract="0.39029435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18514"
                           xFract="0.42300416"
                           y3="-0.00498"
                           yFract="-0.00111034"
                           z3="8.31126"
                           zFract="0.38557557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06153"
                           xFract="0.13559969"
                           y3="0.6269"
                           yFract="0.13977329"
                           z3="5.34627"
                           zFract="0.24796439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35489"
                           xFract="0.1335514"
                           y3="2.89673"
                           yFract="0.6458534"
                           z3="5.52857"
                           zFract="0.24903689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65921"
                           xFract="0.63806884"
                           y3="0.62454"
                           yFract="0.13924711"
                           z3="5.51112"
                           zFract="0.24824531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94052"
                           xFract="0.64023694"
                           y3="2.83543"
                           yFract="0.63218598"
                           z3="5.72946"
                           zFract="0.25115028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23463"
                           xFract="0.27999029"
                           y3="1.36886"
                           yFract="0.30520031"
                           z3="7.46371"
                           zFract="0.34317667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53985"
                           xFract="0.29379224"
                           y3="3.51662"
                           yFract="0.78406375"
                           z3="7.81965"
                           zFract="0.35260587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80792"
                           xFract="0.79005872"
                           y3="1.25562"
                           yFract="0.27995238"
                           z3="7.81333"
                           zFract="0.35242497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06915"
                           xFract="0.78322925"
                           y3="3.51257"
                           yFract="0.78316076"
                           z3="7.9919"
                           zFract="0.35343583"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69977"
                           xFract="0.66606778"
                           y3="2.18377"
                           yFract="0.48689221"
                           z3="10.27945"
                           zFract="0.46746348"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3466"
                           xFract="0.96071138"
                           y3="4.13822"
                           yFract="0.92265536"
                           z3="8.87696"
                           zFract="0.39043504"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18164"
                           xFract="0.42317825"
                           y3="-0.01264"
                           yFract="-0.00281821"
                           z3="8.31075"
                           zFract="0.38557442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06018"
                           xFract="0.13564856"
                           y3="0.62411"
                           yFract="0.13915124"
                           z3="5.34651"
                           zFract="0.24798426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35382"
                           xFract="0.13358665"
                           y3="2.89455"
                           yFract="0.64536735"
                           z3="5.52716"
                           zFract="0.24897714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65869"
                           xFract="0.63814157"
                           y3="0.62298"
                           yFract="0.13889929"
                           z3="5.5116"
                           zFract="0.24827204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93919"
                           xFract="0.64022415"
                           y3="2.83323"
                           yFract="0.63169547"
                           z3="5.72884"
                           zFract="0.25112856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23318"
                           xFract="0.2800487"
                           y3="1.36581"
                           yFract="0.30452028"
                           z3="7.46348"
                           zFract="0.3431751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53929"
                           xFract="0.29399495"
                           y3="3.51382"
                           yFract="0.78343946"
                           z3="7.81844"
                           zFract="0.35255511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80662"
                           xFract="0.79018723"
                           y3="1.2522"
                           yFract="0.27918985"
                           z3="7.81369"
                           zFract="0.35245141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0674"
                           xFract="0.78326298"
                           y3="3.50922"
                           yFract="0.78241385"
                           z3="7.99085"
                           zFract="0.35339696"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69962"
                           xFract="0.66626979"
                           y3="2.18169"
                           yFract="0.48642846"
                           z3="10.27851"
                           zFract="0.46742306"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34517"
                           xFract="0.96077033"
                           y3="4.1352"
                           yFract="0.92198202"
                           z3="8.87824"
                           zFract="0.39050456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17991"
                           xFract="0.42326471"
                           y3="-0.01643"
                           yFract="-0.00366322"
                           z3="8.31049"
                           zFract="0.38557348"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06021"
                           xFract="0.13578097"
                           y3="0.62297"
                           yFract="0.13889706"
                           z3="5.34649"
                           zFract="0.24798514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35251"
                           xFract="0.1336377"
                           y3="2.89181"
                           yFract="0.64475644"
                           z3="5.52705"
                           zFract="0.24898031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65771"
                           xFract="0.63798209"
                           y3="0.62271"
                           yFract="0.13883909"
                           z3="5.51037"
                           zFract="0.24821733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93751"
                           xFract="0.64010704"
                           y3="2.83136"
                           yFract="0.63127854"
                           z3="5.72871"
                           zFract="0.2511304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23232"
                           xFract="0.28002793"
                           y3="1.3645"
                           yFract="0.3042282"
                           z3="7.46452"
                           zFract="0.34322881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53876"
                           xFract="0.29427232"
                           y3="3.5104"
                           yFract="0.78267694"
                           z3="7.81887"
                           zFract="0.35258263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80515"
                           xFract="0.79026843"
                           y3="1.24891"
                           yFract="0.27845632"
                           z3="7.81349"
                           zFract="0.35245172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06602"
                           xFract="0.78326273"
                           y3="3.50682"
                           yFract="0.78187875"
                           z3="7.99131"
                           zFract="0.35342664"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.6998"
                           xFract="0.66616909"
                           y3="2.18291"
                           yFract="0.48670047"
                           z3="10.27891"
                           zFract="0.46743937"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34359"
                           xFract="0.96099685"
                           y3="4.13041"
                           yFract="0.92091404"
                           z3="8.87823"
                           zFract="0.39051665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17898"
                           xFract="0.42323929"
                           y3="-0.01782"
                           yFract="-0.00397314"
                           z3="8.31049"
                           zFract="0.38557849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06025"
                           xFract="0.13596085"
                           y3="0.62142"
                           yFract="0.13855148"
                           z3="5.34648"
                           zFract="0.24798714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35073"
                           xFract="0.13370673"
                           y3="2.88809"
                           yFract="0.64392703"
                           z3="5.52689"
                           zFract="0.24898411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65638"
                           xFract="0.63776606"
                           y3="0.62234"
                           yFract="0.1387566"
                           z3="5.5087"
                           zFract="0.24814304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93523"
                           xFract="0.63994835"
                           y3="2.82882"
                           yFract="0.63071222"
                           z3="5.72853"
                           zFract="0.25113274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23114"
                           xFract="0.27999749"
                           y3="1.36272"
                           yFract="0.30383134"
                           z3="7.46593"
                           zFract="0.34330167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53805"
                           xFract="0.29465038"
                           y3="3.50576"
                           yFract="0.78164241"
                           z3="7.81945"
                           zFract="0.35261977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80316"
                           xFract="0.79037904"
                           y3="1.24445"
                           yFract="0.27746192"
                           z3="7.81322"
                           zFract="0.35245218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06415"
                           xFract="0.78326438"
                           y3="3.50355"
                           yFract="0.78114967"
                           z3="7.99193"
                           zFract="0.35346673"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70005"
                           xFract="0.66603417"
                           y3="2.18456"
                           yFract="0.48706835"
                           z3="10.27945"
                           zFract="0.46746135"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34146"
                           xFract="0.96130475"
                           y3="4.12393"
                           yFract="0.91946927"
                           z3="8.87822"
                           zFract="0.39053315"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17774"
                           xFract="0.42320947"
                           y3="-0.01971"
                           yFract="-0.00439453"
                           z3="8.31047"
                           zFract="0.38558428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05928"
                           xFract="0.13590993"
                           y3="0.62019"
                           yFract="0.13827724"
                           z3="5.34688"
                           zFract="0.24801085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34888"
                           xFract="0.13322023"
                           y3="2.88925"
                           yFract="0.64418566"
                           z3="5.52807"
                           zFract="0.24904315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65561"
                           xFract="0.6379104"
                           y3="0.6197"
                           yFract="0.13816799"
                           z3="5.50865"
                           zFract="0.24814732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9348"
                           xFract="0.6399363"
                           y3="2.82818"
                           yFract="0.63056953"
                           z3="5.7294"
                           zFract="0.25117607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23024"
                           xFract="0.28002452"
                           y3="1.36091"
                           yFract="0.30342778"
                           z3="7.46683"
                           zFract="0.34334972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53713"
                           xFract="0.29470353"
                           y3="3.50368"
                           yFract="0.78117865"
                           z3="7.82135"
                           zFract="0.35271549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80245"
                           xFract="0.79061495"
                           y3="1.24109"
                           yFract="0.27671277"
                           z3="7.81373"
                           zFract="0.35248388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06211"
                           xFract="0.78312432"
                           y3="3.50126"
                           yFract="0.78063909"
                           z3="7.99217"
                           zFract="0.35348776"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70049"
                           xFract="0.66594265"
                           y3="2.18615"
                           yFract="0.48742286"
                           z3="10.2794"
                           zFract="0.46745507"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3410"
                           xFract="0.96174558"
                           y3="4.11916"
                           yFract="0.91840575"
                           z3="8.8777"
                           zFract="0.39051792"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1769"
                           xFract="0.42307262"
                           y3="-0.01994"
                           yFract="-0.00444581"
                           z3="8.31048"
                           zFract="0.38558756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05922"
                           xFract="0.13590721"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.34691"
                           zFract="0.24801257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34877"
                           xFract="0.13319008"
                           y3="2.88933"
                           yFract="0.6442035"
                           z3="5.52814"
                           zFract="0.24904663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65556"
                           xFract="0.6379185"
                           y3="0.61954"
                           yFract="0.13813231"
                           z3="5.50864"
                           zFract="0.24814726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93477"
                           xFract="0.63993494"
                           y3="2.82814"
                           yFract="0.63056061"
                           z3="5.72945"
                           zFract="0.25117858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23018"
                           xFract="0.28002514"
                           y3="1.3608"
                           yFract="0.30340325"
                           z3="7.46688"
                           zFract="0.34335244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53707"
                           xFract="0.29470637"
                           y3="3.50355"
                           yFract="0.78114967"
                           z3="7.82147"
                           zFract="0.35272153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79063054"
                           y3="1.24088"
                           yFract="0.27666595"
                           z3="7.81376"
                           zFract="0.35248577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06198"
                           xFract="0.78311474"
                           y3="3.50112"
                           yFract="0.78060788"
                           z3="7.99218"
                           zFract="0.35348884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70052"
                           xFract="0.66593734"
                           y3="2.18625"
                           yFract="0.48744515"
                           z3="10.2794"
                           zFract="0.46745481"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34098"
                           xFract="0.96177392"
                           y3="4.11887"
                           yFract="0.91834109"
                           z3="8.87767"
                           zFract="0.39051705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17685"
                           xFract="0.42306407"
                           y3="-0.01995"
                           yFract="-0.00444804"
                           z3="8.31048"
                           zFract="0.38558772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13573314"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34736"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13318235"
                           y3="2.8898"
                           yFract="0.64430829"
                           z3="5.52936"
                           zFract="0.24910271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65455"
                           xFract="0.63778877"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50973"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93429"
                           xFract="0.63990656"
                           y3="2.82756"
                           yFract="0.63043129"
                           z3="5.7301"
                           zFract="0.25121158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22993"
                           xFract="0.27994682"
                           y3="1.36107"
                           yFract="0.30346345"
                           z3="7.46547"
                           zFract="0.34328623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53708"
                           xFract="0.29483936"
                           y3="3.50237"
                           yFract="0.78088658"
                           z3="7.82246"
                           zFract="0.35277015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80241"
                           xFract="0.79074826"
                           y3="1.23982"
                           yFract="0.27642962"
                           z3="7.81472"
                           zFract="0.3525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06118"
                           xFract="0.7830878"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.99233"
                           zFract="0.35350014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.70057"
                           xFract="0.66593479"
                           y3="2.18636"
                           yFract="0.48746968"
                           z3="10.27901"
                           zFract="0.4674361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34049"
                           xFract="0.96182468"
                           y3="4.11756"
                           yFract="0.91804902"
                           z3="8.87812"
                           zFract="0.39054187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17645"
                           xFract="0.42301006"
                           y3="-0.02016"
                           yFract="-0.00449486"
                           z3="8.31139"
                           zFract="0.38563213"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 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="19">-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 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="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 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">-29.13740099</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.11687985</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.13056061</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1193</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3788158E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</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="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0584"
                        xFract="0.13573314"
                        y3="0.62025"
                        yFract="0.13829061"
                        z3="5.34736"
                        zFract="0.24803592"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3490"
                        xFract="0.13318235"
                        y3="2.8898"
                        yFract="0.64430829"
                        z3="5.52936"
                        zFract="0.24910271"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65455"
                        xFract="0.63778877"
                        y3="0.61895"
                        yFract="0.13800077"
                        z3="5.50973"
                        zFract="0.24820255"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93429"
                        xFract="0.63990656"
                        y3="2.82756"
                        yFract="0.63043129"
                        z3="5.7301"
                        zFract="0.25121158"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22993"
                        xFract="0.27994682"
                        y3="1.36107"
                        yFract="0.30346345"
                        z3="7.46547"
                        zFract="0.34328623"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53708"
                        xFract="0.29483936"
                        y3="3.50237"
                        yFract="0.78088658"
                        z3="7.82246"
                        zFract="0.35277015"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80241"
                        xFract="0.79074826"
                        y3="1.23982"
                        yFract="0.27642962"
                        z3="7.81472"
                        zFract="0.3525328"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06118"
                        xFract="0.7830878"
                        y3="3.49997"
                        yFract="0.78035147"
                        z3="7.99233"
                        zFract="0.35350014"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.70057"
                        xFract="0.66593479"
                        y3="2.18636"
                        yFract="0.48746968"
                        z3="10.27901"
                        zFract="0.4674361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.34049"
                        xFract="0.96182468"
                        y3="4.11756"
                        yFract="0.91804902"
                        z3="8.87812"
                        zFract="0.39054187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17645"
                        xFract="0.42301006"
                        y3="-0.02016"
                        yFract="-0.00449486"
                        z3="8.31139"
                        zFract="0.38563213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
