<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-02T16:44:23.000</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="1.0557382"
                        xFract="0.13681567"
                        y3="0.60586943"
                        yFract="0.13508433"
                        z3="5.42670895"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3556698"
                        xFract="0.13922035"
                        y3="2.84704438"
                        yFract="0.63477552"
                        z3="5.50617278"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646273"
                        xFract="0.63619935"
                        y3="0.61918333"
                        yFract="0.13805279"
                        z3="5.50696462"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92476686"
                        xFract="0.63601379"
                        y3="2.84603317"
                        yFract="0.63455006"
                        z3="5.66340896"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20364069"
                        xFract="0.28471319"
                        y3="1.27239123"
                        yFract="0.28369168"
                        z3="7.57806234"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802465"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758182"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304921"
                        xFract="0.79131078"
                        y3="1.27068235"
                        yFract="0.28331067"
                        z3="7.73866248"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163214"
                        xFract="0.78778786"
                        y3="3.52806697"
                        yFract="0.78661596"
                        z3="7.76527177"
                        zFract="0.34263079"/>
                  <atom elementType="I"
                        id="a17"
                        x3="5.8955005"
                        xFract="0.76546618"
                        y3="3.37023152"
                        yFract="0.75142505"
                        z3="10.56862979"
                        zFract="0.47566637"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.52304923"
                        xFract="0.45113322"
                        y3="2.07068235"
                        yFract="0.46167825"
                        z3="8.73866253"
                        zFract="0.39840029"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42304923"
                        xFract="0.96077967"
                        y3="4.27068238"
                        yFract="0.9521891"
                        z3="8.73866251"
                        zFract="0.38347255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72304922"
                        xFract="0.41657875"
                        y3="4.47068235"
                        yFract="0.99678099"
                        z3="8.83866252"
                        zFract="0.39564437"/>
               </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 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 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 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="1.05573819"
                        xFract="0.13681567"
                        y3="0.60586941"
                        yFract="0.13508433"
                        z3="5.42670886"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35566976"
                        xFract="0.13922035"
                        y3="2.84704436"
                        yFract="0.63477551"
                        z3="5.50617282"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646275"
                        xFract="0.63619935"
                        y3="0.61918334"
                        yFract="0.13805279"
                        z3="5.50696456"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9247669"
                        xFract="0.63601379"
                        y3="2.84603318"
                        yFract="0.63455006"
                        z3="5.66340888"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2036407"
                        xFract="0.28471319"
                        y3="1.27239121"
                        yFract="0.28369168"
                        z3="7.57806226"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802467"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758175"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304922"
                        xFract="0.79131078"
                        y3="1.27068237"
                        yFract="0.28331067"
                        z3="7.73866246"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163211"
                        xFract="0.78778786"
                        y3="3.52806696"
                        yFract="0.78661596"
                        z3="7.76527171"
                        zFract="0.34263079"/>
                  <atom elementType="I"
                        id="a17"
                        x3="5.89550048"
                        xFract="0.76546618"
                        y3="3.37023152"
                        yFract="0.75142505"
                        z3="10.56862983"
                        zFract="0.47566637"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.52304923"
                        xFract="0.45113322"
                        y3="2.07068237"
                        yFract="0.46167825"
                        z3="8.73866246"
                        zFract="0.39840029"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42304923"
                        xFract="0.96077967"
                        y3="4.27068237"
                        yFract="0.9521891"
                        z3="8.73866247"
                        zFract="0.38347255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72304923"
                        xFract="0.41657875"
                        y3="4.47068237"
                        yFract="0.99678099"
                        z3="8.83866246"
                        zFract="0.39564437"/>
               </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 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 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 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">186.0000</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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">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="1.05574"
                           xFract="0.13681596"
                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.13922088"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.63619919"
                           y3="0.61918"
                           yFract="0.13805205"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63601475"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.28471319"
                           y3="1.27239"
                           yFract="0.28369141"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.28455105"
                           y3="3.54442"
                           yFract="0.79026202"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.79131119"
                           y3="1.27068"
                           yFract="0.28331015"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.78778711"
                           y3="3.52807"
                           yFract="0.78661663"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.8955"
                           xFract="0.76546625"
                           y3="3.37023"
                           yFract="0.75142471"
                           z3="10.56863"
                           zFract="0.47566638"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52305"
                           xFract="0.45113363"
                           y3="2.07068"
                           yFract="0.46167773"
                           z3="8.73866"
                           zFract="0.39840017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42305"
                           xFract="0.96078008"
                           y3="4.27068"
                           yFract="0.95218857"
                           z3="8.73866"
                           zFract="0.38347243"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72305"
                           xFract="0.41657916"
                           y3="4.47068"
                           yFract="0.99678047"
                           z3="8.83866"
                           zFract="0.39564425"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05627"
                           xFract="0.1368018"
                           y3="0.60692"
                           yFract="0.13531856"
                           z3="5.42298"
                           zFract="0.25162978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35462"
                           xFract="0.13903676"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.5049"
                           zFract="0.24800491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64632"
                           xFract="0.63619101"
                           y3="0.61901"
                           yFract="0.13801414"
                           z3="5.50411"
                           zFract="0.24796122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92596"
                           xFract="0.63624925"
                           y3="2.84599"
                           yFract="0.63454044"
                           z3="5.66279"
                           zFract="0.2480312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20747"
                           xFract="0.28472841"
                           y3="1.27892"
                           yFract="0.28514733"
                           z3="7.57967"
                           zFract="0.34887272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.28613047"
                           y3="3.54033"
                           yFract="0.78935012"
                           z3="7.74002"
                           zFract="0.3488868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81993"
                           xFract="0.78986949"
                           y3="1.27823"
                           yFract="0.28499349"
                           z3="7.74007"
                           zFract="0.34889838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09994"
                           xFract="0.78752702"
                           y3="3.52747"
                           yFract="0.78648286"
                           z3="7.77216"
                           zFract="0.34296145"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89445"
                           xFract="0.76572416"
                           y3="3.36608"
                           yFract="0.75049943"
                           z3="10.57274"
                           zFract="0.47587013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52263"
                           xFract="0.45120681"
                           y3="2.06929"
                           yFract="0.46136781"
                           z3="8.73112"
                           zFract="0.3980482"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42072"
                           xFract="0.96028742"
                           y3="4.27106"
                           yFract="0.95227329"
                           z3="8.74078"
                           zFract="0.38357848"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72148"
                           xFract="0.41680207"
                           y3="4.46594"
                           yFract="0.99572364"
                           z3="8.8369"
                           zFract="0.39557372"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05785"
                           xFract="0.13675853"
                           y3="0.61006"
                           yFract="0.13601866"
                           z3="5.41178"
                           zFract="0.2510919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.13848635"
                           y3="2.84636"
                           yFract="0.63462293"
                           z3="5.5011"
                           zFract="0.24783565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.63616258"
                           y3="0.6185"
                           yFract="0.13790044"
                           z3="5.49553"
                           zFract="0.24755879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92955"
                           xFract="0.63695996"
                           y3="2.84584"
                           yFract="0.63450699"
                           z3="5.66092"
                           zFract="0.24793292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21897"
                           xFract="0.28477598"
                           y3="1.29851"
                           yFract="0.28951511"
                           z3="7.5845"
                           zFract="0.34903455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53129"
                           xFract="0.2908679"
                           y3="3.52805"
                           yFract="0.78661218"
                           z3="7.74732"
                           zFract="0.34920115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81056"
                           xFract="0.78554466"
                           y3="1.30086"
                           yFract="0.29003906"
                           z3="7.74427"
                           zFract="0.34908565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09488"
                           xFract="0.78674869"
                           y3="3.52567"
                           yFract="0.78608153"
                           z3="7.79282"
                           zFract="0.34395316"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89129"
                           xFract="0.76649486"
                           y3="3.35364"
                           yFract="0.74772581"
                           z3="10.58505"
                           zFract="0.47648044"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52138"
                           xFract="0.4514305"
                           y3="2.0651"
                           yFract="0.46043361"
                           z3="8.7085"
                           zFract="0.39699228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41371"
                           xFract="0.9588078"
                           y3="4.27218"
                           yFract="0.95252301"
                           z3="8.74713"
                           zFract="0.38389624"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71676"
                           xFract="0.41746886"
                           y3="4.45172"
                           yFract="0.99255315"
                           z3="8.83161"
                           zFract="0.39536166"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06101"
                           xFract="0.13667087"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.38939"
                           zFract="0.2500166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34519"
                           xFract="0.1373847"
                           y3="2.84533"
                           yFract="0.63439328"
                           z3="5.49348"
                           zFract="0.24749624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64501"
                           xFract="0.63610878"
                           y3="0.61747"
                           yFract="0.13767079"
                           z3="5.47839"
                           zFract="0.24675488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93672"
                           xFract="0.63837723"
                           y3="2.84556"
                           yFract="0.63444456"
                           z3="5.65718"
                           zFract="0.24773636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24195"
                           xFract="0.28486727"
                           y3="1.33769"
                           yFract="0.29825066"
                           z3="7.59416"
                           zFract="0.34935827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5662"
                           xFract="0.3003436"
                           y3="3.5035"
                           yFract="0.78113852"
                           z3="7.76193"
                           zFract="0.34983028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79183"
                           xFract="0.77689693"
                           y3="1.34612"
                           yFract="0.30013021"
                           z3="7.75269"
                           zFract="0.34946111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08475"
                           xFract="0.78519009"
                           y3="3.52207"
                           yFract="0.78527888"
                           z3="7.83414"
                           zFract="0.34593663"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.88498"
                           xFract="0.76803818"
                           y3="3.32876"
                           yFract="0.74217858"
                           z3="10.60968"
                           zFract="0.47770149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51888"
                           xFract="0.45187788"
                           y3="2.05672"
                           yFract="0.45856521"
                           z3="8.66325"
                           zFract="0.39487997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39971"
                           xFract="0.9558513"
                           y3="4.27443"
                           yFract="0.95302467"
                           z3="8.75982"
                           zFract="0.3845312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70732"
                           xFract="0.41880245"
                           y3="4.42328"
                           yFract="0.98621219"
                           z3="8.82102"
                           zFract="0.39493709"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.06135"
                           xFract="0.13657889"
                           y3="0.61777"
                           yFract="0.13773767"
                           z3="5.38613"
                           zFract="0.24985954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34263"
                           xFract="0.13663323"
                           y3="2.84764"
                           yFract="0.63490832"
                           z3="5.49413"
                           zFract="0.24753042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64492"
                           xFract="0.63631906"
                           y3="0.61542"
                           yFract="0.13721372"
                           z3="5.4757"
                           zFract="0.24663173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9403"
                           xFract="0.63890387"
                           y3="2.84705"
                           yFract="0.63477677"
                           z3="5.6562"
                           zFract="0.24767733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24341"
                           xFract="0.28446983"
                           y3="1.34381"
                           yFract="0.29961517"
                           z3="7.59741"
                           zFract="0.34949707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56841"
                           xFract="0.29909715"
                           y3="3.51857"
                           yFract="0.78449852"
                           z3="7.76681"
                           zFract="0.35002882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79707"
                           xFract="0.77797328"
                           y3="1.34555"
                           yFract="0.30000312"
                           z3="7.75349"
                           zFract="0.34948466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08738"
                           xFract="0.78496664"
                           y3="3.52866"
                           yFract="0.78674818"
                           z3="7.85483"
                           zFract="0.34689356"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.8823"
                           xFract="0.76942922"
                           y3="3.31157"
                           yFract="0.73834591"
                           z3="10.62551"
                           zFract="0.47848431"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51424"
                           xFract="0.45176937"
                           y3="2.04962"
                           yFract="0.4569822"
                           z3="8.64856"
                           zFract="0.39421259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3986"
                           xFract="0.95520467"
                           y3="4.27832"
                           yFract="0.95389198"
                           z3="8.75831"
                           zFract="0.38445671"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70257"
                           xFract="0.41896366"
                           y3="4.41356"
                           yFract="0.98404502"
                           z3="8.80839"
                           zFract="0.39437153"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06234"
                           xFract="0.13629605"
                           y3="0.62204"
                           yFract="0.13868971"
                           z3="5.37633"
                           zFract="0.24938749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33493"
                           xFract="0.13437271"
                           y3="2.85459"
                           yFract="0.63645789"
                           z3="5.4961"
                           zFract="0.24763392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64464"
                           xFract="0.63694574"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.46765"
                           zFract="0.24626322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95102"
                           xFract="0.64048213"
                           y3="2.8515"
                           yFract="0.63576894"
                           z3="5.65326"
                           zFract="0.24750035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24777"
                           xFract="0.28327364"
                           y3="1.36217"
                           yFract="0.30370871"
                           z3="7.60715"
                           zFract="0.34991307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57507"
                           xFract="0.29536249"
                           y3="3.56379"
                           yFract="0.79458075"
                           z3="7.78145"
                           zFract="0.35062435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8128"
                           xFract="0.78120204"
                           y3="1.34386"
                           yFract="0.29962632"
                           z3="7.75589"
                           zFract="0.34955525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09527"
                           xFract="0.78429853"
                           y3="3.54841"
                           yFract="0.79115163"
                           z3="7.91689"
                           zFract="0.34976391"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.87427"
                           xFract="0.77360315"
                           y3="3.26001"
                           yFract="0.72685012"
                           z3="10.67299"
                           zFract="0.48083225"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50032"
                           xFract="0.45144608"
                           y3="2.0283"
                           yFract="0.4522287"
                           z3="8.60449"
                           zFract="0.39221048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39529"
                           xFract="0.95326866"
                           y3="4.28999"
                           yFract="0.95649392"
                           z3="8.75378"
                           zFract="0.38423319"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6883"
                           xFract="0.41944343"
                           y3="4.3844"
                           yFract="0.97754352"
                           z3="8.77048"
                           zFract="0.39267396"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06433"
                           xFract="0.13573119"
                           y3="0.63059"
                           yFract="0.14059602"
                           z3="5.35674"
                           zFract="0.2484438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31955"
                           xFract="0.12985777"
                           y3="2.86847"
                           yFract="0.63955256"
                           z3="5.50002"
                           zFract="0.24783994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6441"
                           xFract="0.63820518"
                           y3="0.59701"
                           yFract="0.13310904"
                           z3="5.45154"
                           zFract="0.24552571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97247"
                           xFract="0.64363947"
                           y3="2.86041"
                           yFract="0.63775551"
                           z3="5.64737"
                           zFract="0.24714586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25649"
                           xFract="0.28088348"
                           y3="1.39887"
                           yFract="0.31189132"
                           z3="7.62663"
                           zFract="0.35074508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58838"
                           xFract="0.28789345"
                           y3="3.65421"
                           yFract="0.81474074"
                           z3="7.81074"
                           zFract="0.35181594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84426"
                           xFract="0.78765845"
                           y3="1.34049"
                           yFract="0.29887495"
                           z3="7.76068"
                           zFract="0.34969595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11105"
                           xFract="0.7829612"
                           y3="3.58792"
                           yFract="0.79996076"
                           z3="8.04101"
                           zFract="0.3555046"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85821"
                           xFract="0.78195103"
                           y3="3.15689"
                           yFract="0.70385854"
                           z3="10.76796"
                           zFract="0.48552861"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47247"
                           xFract="0.45079756"
                           y3="1.98566"
                           yFract="0.44272171"
                           z3="8.51635"
                           zFract="0.38820629"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38867"
                           xFract="0.94939551"
                           y3="4.31334"
                           yFract="0.96170002"
                           z3="8.74471"
                           zFract="0.38378565"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65977"
                           xFract="0.4204049"
                           y3="4.32608"
                           yFract="0.96454053"
                           z3="8.69467"
                           zFract="0.38927928"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06301"
                           xFract="0.13610461"
                           y3="0.62493"
                           yFract="0.13933406"
                           z3="5.36971"
                           zFract="0.2490686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32973"
                           xFract="0.13284652"
                           y3="2.85928"
                           yFract="0.63750357"
                           z3="5.49742"
                           zFract="0.24770332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64446"
                           xFract="0.63737185"
                           y3="0.60514"
                           yFract="0.1349217"
                           z3="5.46221"
                           zFract="0.24601418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95827"
                           xFract="0.64154946"
                           y3="2.85451"
                           yFract="0.63644005"
                           z3="5.65127"
                           zFract="0.24738057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25071"
                           xFract="0.28246485"
                           y3="1.37457"
                           yFract="0.30647341"
                           z3="7.61373"
                           zFract="0.35019412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57957"
                           xFract="0.29283952"
                           y3="3.59434"
                           yFract="0.80139216"
                           z3="7.79135"
                           zFract="0.35102712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82343"
                           xFract="0.78338374"
                           y3="1.34272"
                           yFract="0.29937215"
                           z3="7.75751"
                           zFract="0.34960286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1006"
                           xFract="0.78384629"
                           y3="3.56176"
                           yFract="0.79412814"
                           z3="7.95883"
                           zFract="0.35170369"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86885"
                           xFract="0.77642472"
                           y3="3.22517"
                           yFract="0.71908221"
                           z3="10.70508"
                           zFract="0.48241911"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49091"
                           xFract="0.45122726"
                           y3="2.01389"
                           yFract="0.44901586"
                           z3="8.57471"
                           zFract="0.39085758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39306"
                           xFract="0.95196125"
                           y3="4.29788"
                           yFract="0.95825307"
                           z3="8.75071"
                           zFract="0.3840817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67866"
                           xFract="0.41976877"
                           y3="4.36469"
                           yFract="0.97314899"
                           z3="8.74487"
                           zFract="0.3915272"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06377"
                           xFract="0.13611494"
                           y3="0.62616"
                           yFract="0.1396083"
                           z3="5.37174"
                           zFract="0.24916006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33238"
                           xFract="0.1328213"
                           y3="2.86412"
                           yFract="0.63858269"
                           z3="5.50964"
                           zFract="0.24826376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64432"
                           xFract="0.6371793"
                           y3="0.60663"
                           yFract="0.13525391"
                           z3="5.47305"
                           zFract="0.2465232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95611"
                           xFract="0.64077981"
                           y3="2.85768"
                           yFract="0.63714683"
                           z3="5.66245"
                           zFract="0.24790864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24254"
                           xFract="0.28082982"
                           y3="1.37507"
                           yFract="0.30658489"
                           z3="7.6084"
                           zFract="0.34996555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56806"
                           xFract="0.29048658"
                           y3="3.59549"
                           yFract="0.80164856"
                           z3="7.77878"
                           zFract="0.35046575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83799"
                           xFract="0.78541229"
                           y3="1.3498"
                           yFract="0.3009507"
                           z3="7.74967"
                           zFract="0.34917937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09823"
                           xFract="0.78311933"
                           y3="3.56418"
                           yFract="0.7946677"
                           z3="7.98047"
                           zFract="0.3527268"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86765"
                           xFract="0.78011433"
                           y3="3.18986"
                           yFract="0.71120951"
                           z3="10.71992"
                           zFract="0.48318124"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48802"
                           xFract="0.45087622"
                           y3="2.01202"
                           yFract="0.44859892"
                           z3="8.56271"
                           zFract="0.39030325"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.39693"
                           xFract="0.95144444"
                           y3="4.30927"
                           yFract="0.96079258"
                           z3="8.75956"
                           zFract="0.38446878"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68291"
                           xFract="0.42018615"
                           y3="4.36833"
                           yFract="0.97396056"
                           z3="8.7338"
                           zFract="0.39098691"/>
                  </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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06606"
                           xFract="0.13614673"
                           y3="0.62986"
                           yFract="0.14043325"
                           z3="5.37784"
                           zFract="0.24943489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3403"
                           xFract="0.13273873"
                           y3="2.87865"
                           yFract="0.64182229"
                           z3="5.54629"
                           zFract="0.24994468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64389"
                           xFract="0.63659972"
                           y3="0.6111"
                           yFract="0.13625054"
                           z3="5.50558"
                           zFract="0.24805075"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94962"
                           xFract="0.6384689"
                           y3="2.86719"
                           yFract="0.63926718"
                           z3="5.6960"
                           zFract="0.24949336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21802"
                           xFract="0.27592169"
                           y3="1.37658"
                           yFract="0.30692155"
                           z3="7.59241"
                           zFract="0.34927986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53352"
                           xFract="0.28342694"
                           y3="3.59893"
                           yFract="0.80241554"
                           z3="7.74106"
                           zFract="0.34878118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88166"
                           xFract="0.79149934"
                           y3="1.37101"
                           yFract="0.30567967"
                           z3="7.72616"
                           zFract="0.34790945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0911"
                           xFract="0.78093681"
                           y3="3.57142"
                           yFract="0.79628193"
                           z3="8.0454"
                           zFract="0.35579671"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86408"
                           xFract="0.79118675"
                           y3="3.08395"
                           yFract="0.68759587"
                           z3="10.76445"
                           zFract="0.485468"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47935"
                           xFract="0.4498209"
                           y3="2.00643"
                           yFract="0.44735258"
                           z3="8.5267"
                           zFract="0.38863975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40857"
                           xFract="0.9499009"
                           y3="4.34343"
                           yFract="0.96840887"
                           z3="8.78611"
                           zFract="0.38562996"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69567"
                           xFract="0.42144134"
                           y3="4.37924"
                           yFract="0.97639305"
                           z3="8.70062"
                           zFract="0.38936744"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07005"
                           xFract="0.1359241"
                           y3="0.63881"
                           yFract="0.14242874"
                           z3="5.36571"
                           zFract="0.2488365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33639"
                           xFract="0.13134976"
                           y3="2.88435"
                           yFract="0.64309316"
                           z3="5.55026"
                           zFract="0.25013362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64601"
                           xFract="0.63643761"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.51739"
                           zFract="0.24859287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95355"
                           xFract="0.63828243"
                           y3="2.87571"
                           yFract="0.64116679"
                           z3="5.70003"
                           zFract="0.2496578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22161"
                           xFract="0.27677345"
                           y3="1.37516"
                           yFract="0.30660495"
                           z3="7.58959"
                           zFract="0.34913891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52613"
                           xFract="0.28370526"
                           y3="3.58356"
                           yFract="0.79898866"
                           z3="7.73724"
                           zFract="0.34864807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86642"
                           xFract="0.78749236"
                           y3="1.38056"
                           yFract="0.30780893"
                           z3="7.73067"
                           zFract="0.34815012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08609"
                           xFract="0.77897422"
                           y3="3.58037"
                           yFract="0.79827742"
                           z3="8.08387"
                           zFract="0.35761006"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86586"
                           xFract="0.79892873"
                           y3="3.01734"
                           yFract="0.67274454"
                           z3="10.76056"
                           zFract="0.4853907"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48373"
                           xFract="0.45027008"
                           y3="2.01001"
                           yFract="0.44815077"
                           z3="8.5052"
                           zFract="0.38760741"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4154"
                           xFract="0.94864692"
                           y3="4.36661"
                           yFract="0.97357707"
                           z3="8.80866"
                           zFract="0.38663477"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69776"
                           xFract="0.42101577"
                           y3="4.38671"
                           yFract="0.97805856"
                           z3="8.68851"
                           zFract="0.38877796"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07539"
                           xFract="0.13562596"
                           y3="0.65079"
                           yFract="0.1450998"
                           z3="5.34949"
                           zFract="0.24803632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33116"
                           xFract="0.12949124"
                           y3="2.89198"
                           yFract="0.64479434"
                           z3="5.55557"
                           zFract="0.25038633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64885"
                           xFract="0.63622033"
                           y3="0.62315"
                           yFract="0.1389372"
                           z3="5.5332"
                           zFract="0.24931858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95879"
                           xFract="0.63803048"
                           y3="2.8871"
                           yFract="0.6437063"
                           z3="5.70542"
                           zFract="0.24987779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2264"
                           xFract="0.27791163"
                           y3="1.37325"
                           yFract="0.3061791"
                           z3="7.58582"
                           zFract="0.34895052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51626"
                           xFract="0.28408054"
                           y3="3.5630"
                           yFract="0.79440461"
                           z3="7.73212"
                           zFract="0.34846948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84602"
                           xFract="0.78213018"
                           y3="1.39333"
                           yFract="0.31065613"
                           z3="7.73671"
                           zFract="0.34847244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07938"
                           xFract="0.77634646"
                           y3="3.59235"
                           yFract="0.80094847"
                           z3="8.13535"
                           zFract="0.36003668"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86825"
                           xFract="0.80928865"
                           y3="2.92822"
                           yFract="0.65287439"
                           z3="10.75536"
                           zFract="0.48528746"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48958"
                           xFract="0.45087128"
                           y3="2.01478"
                           yFract="0.44921429"
                           z3="8.47643"
                           zFract="0.38622607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42453"
                           xFract="0.94696575"
                           y3="4.39764"
                           yFract="0.98049551"
                           z3="8.83884"
                           zFract="0.38797957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70056"
                           xFract="0.42044869"
                           y3="4.39669"
                           yFract="0.98028369"
                           z3="8.67232"
                           zFract="0.38798986"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.0761"
                           xFract="0.13507686"
                           y3="0.65697"
                           yFract="0.14647769"
                           z3="5.34404"
                           zFract="0.24776699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3270"
                           xFract="0.1282172"
                           y3="2.89621"
                           yFract="0.64573746"
                           z3="5.55234"
                           zFract="0.25023898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65227"
                           xFract="0.63630621"
                           y3="0.62833"
                           yFract="0.14009213"
                           z3="5.53647"
                           zFract="0.24945424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96298"
                           xFract="0.63805087"
                           y3="2.89421"
                           yFract="0.64529154"
                           z3="5.70345"
                           zFract="0.24976094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2184"
                           xFract="0.27637055"
                           y3="1.3732"
                           yFract="0.30616795"
                           z3="7.5804"
                           zFract="0.34871814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51053"
                           xFract="0.2818888"
                           y3="3.57276"
                           yFract="0.79658069"
                           z3="7.73503"
                           zFract="0.34860692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84459"
                           xFract="0.78219135"
                           y3="1.39029"
                           yFract="0.30997833"
                           z3="7.74049"
                           zFract="0.34865987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08386"
                           xFract="0.77671501"
                           y3="3.59683"
                           yFract="0.80194733"
                           z3="8.16461"
                           zFract="0.36139586"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.87081"
                           xFract="0.81651505"
                           y3="2.86761"
                           yFract="0.63936082"
                           z3="10.74212"
                           zFract="0.48475704"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48963"
                           xFract="0.45037562"
                           y3="2.01933"
                           yFract="0.45022876"
                           z3="8.47115"
                           zFract="0.38596938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43259"
                           xFract="0.94694246"
                           y3="4.41188"
                           yFract="0.98367045"
                           z3="8.85467"
                           zFract="0.38867891"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69382"
                           xFract="0.4188058"
                           y3="4.39975"
                           yFract="0.98096595"
                           z3="8.66711"
                           zFract="0.38775854"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07823"
                           xFract="0.13342955"
                           y3="0.67551"
                           yFract="0.15061135"
                           z3="5.3277"
                           zFract="0.24695945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31452"
                           xFract="0.12439619"
                           y3="2.90889"
                           yFract="0.64856459"
                           z3="5.54266"
                           zFract="0.24979741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66253"
                           xFract="0.63656275"
                           y3="0.64388"
                           yFract="0.14355915"
                           z3="5.54627"
                           zFract="0.24986073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97555"
                           xFract="0.63811428"
                           y3="2.91552"
                           yFract="0.65004281"
                           z3="5.69755"
                           zFract="0.2494109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19438"
                           xFract="0.27174344"
                           y3="1.37305"
                           yFract="0.30613451"
                           z3="7.56413"
                           zFract="0.34802058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49335"
                           xFract="0.27531662"
                           y3="3.60203"
                           yFract="0.80310672"
                           z3="7.74376"
                           zFract="0.34901922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84028"
                           xFract="0.78237099"
                           y3="1.38117"
                           yFract="0.30794494"
                           z3="7.7518"
                           zFract="0.3492208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09729"
                           xFract="0.77781653"
                           y3="3.61029"
                           yFract="0.80494836"
                           z3="8.25238"
                           zFract="0.36547295"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.87849"
                           xFract="0.83819204"
                           y3="2.6858"
                           yFract="0.59882456"
                           z3="10.7024"
                           zFract="0.48316574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48978"
                           xFract="0.44888862"
                           y3="2.03298"
                           yFract="0.45327215"
                           z3="8.45529"
                           zFract="0.38519836"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45678"
                           xFract="0.94687451"
                           y3="4.4546"
                           yFract="0.99319528"
                           z3="8.90217"
                           zFract="0.39077737"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67359"
                           xFract="0.4138752"
                           y3="4.40893"
                           yFract="0.98301272"
                           z3="8.65149"
                           zFract="0.38706511"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.0825"
                           xFract="0.13013688"
                           y3="0.71259"
                           yFract="0.15887869"
                           z3="5.29503"
                           zFract="0.24534482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28956"
                           xFract="0.11675304"
                           y3="2.93426"
                           yFract="0.65422107"
                           z3="5.5233"
                           zFract="0.24891424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68305"
                           xFract="0.63707583"
                           y3="0.67498"
                           yFract="0.15049319"
                           z3="5.56588"
                           zFract="0.25067419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0007"
                           xFract="0.63824193"
                           y3="2.95815"
                           yFract="0.65954757"
                           z3="5.68575"
                           zFract="0.24871077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14635"
                           xFract="0.26249228"
                           y3="1.37274"
                           yFract="0.30606539"
                           z3="7.53159"
                           zFract="0.34662544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4590"
                           xFract="0.26217418"
                           y3="3.66057"
                           yFract="0.81615876"
                           z3="7.76123"
                           zFract="0.34984427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83166"
                           xFract="0.78273138"
                           y3="1.36292"
                           yFract="0.30387593"
                           z3="7.77444"
                           zFract="0.35034362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12417"
                           xFract="0.78002453"
                           y3="3.6372"
                           yFract="0.8109482"
                           z3="8.42791"
                           zFract="0.37362661"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89387"
                           xFract="0.881551"
                           y3="2.32217"
                           yFract="0.5177498"
                           z3="10.62296"
                           zFract="0.4799831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4901"
                           xFract="0.44591959"
                           y3="2.06027"
                           yFract="0.45935672"
                           z3="8.42358"
                           zFract="0.38365674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.92856"
                           xFract="0.94673436"
                           y3="0.05492"
                           yFract="0.01224493"
                           z3="8.68062"
                           zFract="0.39497454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63312"
                           xFract="0.40401318"
                           y3="4.42728"
                           yFract="0.98710402"
                           z3="8.62024"
                           zFract="0.38567782"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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="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 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07924"
                           xFract="0.13265746"
                           y3="0.68422"
                           yFract="0.15255333"
                           z3="5.32002"
                           zFract="0.24657988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30865"
                           xFract="0.1225983"
                           y3="2.91486"
                           yFract="0.64989565"
                           z3="5.53811"
                           zFract="0.24958984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66735"
                           xFract="0.63668273"
                           y3="0.65119"
                           yFract="0.14518898"
                           z3="5.55088"
                           zFract="0.25005198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98146"
                           xFract="0.63814402"
                           y3="2.92554"
                           yFract="0.65227686"
                           z3="5.69478"
                           zFract="0.24924651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18309"
                           xFract="0.26956853"
                           y3="1.37298"
                           yFract="0.3061189"
                           z3="7.55648"
                           zFract="0.34769258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48528"
                           xFract="0.27222823"
                           y3="3.61579"
                           yFract="0.80617464"
                           z3="7.74787"
                           zFract="0.34921331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83825"
                           xFract="0.78245499"
                           y3="1.37688"
                           yFract="0.30698844"
                           z3="7.75712"
                           zFract="0.34948466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10361"
                           xFract="0.77833645"
                           y3="3.61661"
                           yFract="0.80635747"
                           z3="8.29364"
                           zFract="0.36738955"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.88211"
                           xFract="0.84838438"
                           y3="2.60033"
                           yFract="0.57976821"
                           z3="10.68373"
                           zFract="0.48241776"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48986"
                           xFract="0.44819217"
                           y3="2.03939"
                           yFract="0.45470132"
                           z3="8.44784"
                           zFract="0.38483616"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89156"
                           xFract="0.94684021"
                           y3="-0.01044"
                           yFract="-0.0023277"
                           z3="8.60795"
                           zFract="0.3917641"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66407"
                           xFract="0.41155603"
                           y3="4.41324"
                           yFract="0.98397367"
                           z3="8.64414"
                           zFract="0.38673883"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07599"
                           xFract="0.13189476"
                           y3="0.68543"
                           yFract="0.15282311"
                           z3="5.32291"
                           zFract="0.2467235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31411"
                           xFract="0.1229031"
                           y3="2.92162"
                           yFract="0.65140286"
                           z3="5.53595"
                           zFract="0.24946096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67108"
                           xFract="0.63624769"
                           y3="0.6616"
                           yFract="0.14750999"
                           z3="5.55053"
                           zFract="0.25000733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97663"
                           xFract="0.63645612"
                           y3="2.93233"
                           yFract="0.65379076"
                           z3="5.69954"
                           zFract="0.24947354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1804"
                           xFract="0.26716597"
                           y3="1.38993"
                           yFract="0.30989806"
                           z3="7.55308"
                           zFract="0.34751172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48442"
                           xFract="0.27096356"
                           y3="3.62568"
                           yFract="0.80837971"
                           z3="7.74495"
                           zFract="0.3490616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84018"
                           xFract="0.78109665"
                           y3="1.39247"
                           yFract="0.31046438"
                           z3="7.75488"
                           zFract="0.34934744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1082"
                           xFract="0.77880069"
                           y3="3.62042"
                           yFract="0.80720694"
                           z3="8.32149"
                           zFract="0.36868306"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.88672"
                           xFract="0.86045849"
                           y3="2.49964"
                           yFract="0.55731842"
                           z3="10.65788"
                           zFract="0.4813538"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47818"
                           xFract="0.44498784"
                           y3="2.04791"
                           yFract="0.45660094"
                           z3="8.44366"
                           zFract="0.38465854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89926"
                           xFract="0.94783017"
                           y3="-0.00595"
                           yFract="-0.00132661"
                           z3="8.63617"
                           zFract="0.39306494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.65375"
                           xFract="0.40964528"
                           y3="4.41248"
                           yFract="0.98380422"
                           z3="8.64769"
                           zFract="0.38693726"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07008"
                           xFract="0.13050896"
                           y3="0.68762"
                           yFract="0.15331139"
                           z3="5.32818"
                           zFract="0.24698537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32408"
                           xFract="0.12346008"
                           y3="2.93396"
                           yFract="0.65415418"
                           z3="5.5320"
                           zFract="0.24922534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67787"
                           xFract="0.63545244"
                           y3="0.68058"
                           yFract="0.15174176"
                           z3="5.54988"
                           zFract="0.24992539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96783"
                           xFract="0.63337877"
                           y3="2.94472"
                           yFract="0.65655322"
                           z3="5.70823"
                           zFract="0.24988797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1755"
                           xFract="0.2627835"
                           y3="1.42086"
                           yFract="0.3167942"
                           z3="7.54687"
                           zFract="0.34718141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48287"
                           xFract="0.26865812"
                           y3="3.64374"
                           yFract="0.81240636"
                           z3="7.73963"
                           zFract="0.34878507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84371"
                           xFract="0.77862161"
                           y3="1.4209"
                           yFract="0.31680312"
                           z3="7.75078"
                           zFract="0.34909646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11657"
                           xFract="0.77964697"
                           y3="3.62737"
                           yFract="0.80875651"
                           z3="8.37231"
                           zFract="0.37104344"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89513"
                           xFract="0.88248429"
                           y3="2.31596"
                           yFract="0.51636523"
                           z3="10.61073"
                           zFract="0.4794132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45688"
                           xFract="0.43914291"
                           y3="2.06346"
                           yFract="0.46006796"
                           z3="8.43603"
                           zFract="0.38433428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.9133"
                           xFract="0.94963491"
                           y3="0.00224"
                           yFract="0.00049943"
                           z3="8.68764"
                           zFract="0.39543754"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.63491"
                           xFract="0.40615734"
                           y3="4.41109"
                           yFract="0.98349431"
                           z3="8.65417"
                           zFract="0.38729948"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06903"
                           xFract="0.13030263"
                           y3="0.68765"
                           yFract="0.15331808"
                           z3="5.33834"
                           zFract="0.24746739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33085"
                           xFract="0.12456345"
                           y3="2.93581"
                           yFract="0.65456666"
                           z3="5.53254"
                           zFract="0.24922817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67184"
                           xFract="0.63423668"
                           y3="0.68103"
                           yFract="0.15184209"
                           z3="5.54813"
                           zFract="0.24985952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9636"
                           xFract="0.6325732"
                           y3="2.94461"
                           yFract="0.6565287"
                           z3="5.71363"
                           zFract="0.25015496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18765"
                           xFract="0.26517799"
                           y3="1.42045"
                           yFract="0.31670279"
                           z3="7.56135"
                           zFract="0.34782976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48507"
                           xFract="0.26884355"
                           y3="3.6459"
                           yFract="0.81288795"
                           z3="7.73466"
                           zFract="0.34854078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83811"
                           xFract="0.77702252"
                           y3="1.42555"
                           yFract="0.31783988"
                           z3="7.76312"
                           zFract="0.34968668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11081"
                           xFract="0.77658425"
                           y3="3.64492"
                           yFract="0.81266945"
                           z3="8.36668"
                           zFract="0.3707653"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89818"
                           xFract="0.88879254"
                           y3="2.26447"
                           yFract="0.50488504"
                           z3="10.59143"
                           zFract="0.4785804"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44842"
                           xFract="0.43670548"
                           y3="2.07068"
                           yFract="0.46167773"
                           z3="8.4361"
                           zFract="0.38434994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.90521"
                           xFract="0.94912264"
                           y3="-0.00723"
                           yFract="-0.001612"
                           z3="8.68365"
                           zFract="0.39528857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.64516"
                           xFract="0.40774247"
                           y3="4.41466"
                           yFract="0.98429028"
                           z3="8.66283"
                           zFract="0.38767225"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06715"
                           xFract="0.12993251"
                           y3="0.68771"
                           yFract="0.15333146"
                           z3="5.35661"
                           zFract="0.24833414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34301"
                           xFract="0.12654561"
                           y3="2.93913"
                           yFract="0.65530688"
                           z3="5.53351"
                           zFract="0.24923328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66101"
                           xFract="0.63205519"
                           y3="0.68182"
                           yFract="0.15201823"
                           z3="5.54498"
                           zFract="0.24974093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9560"
                           xFract="0.63112722"
                           y3="2.9444"
                           yFract="0.65648188"
                           z3="5.72333"
                           zFract="0.2506346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20947"
                           xFract="0.26947861"
                           y3="1.41971"
                           yFract="0.3165378"
                           z3="7.58738"
                           zFract="0.34899533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48902"
                           xFract="0.26917517"
                           y3="3.64979"
                           yFract="0.81375526"
                           z3="7.72572"
                           zFract="0.34810137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82805"
                           xFract="0.77414915"
                           y3="1.43391"
                           yFract="0.31970382"
                           z3="7.78529"
                           zFract="0.35074705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10045"
                           xFract="0.77107735"
                           y3="3.67647"
                           yFract="0.81970382"
                           z3="8.35655"
                           zFract="0.37026488"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.90366"
                           xFract="0.90012968"
                           y3="2.17193"
                           yFract="0.48425237"
                           z3="10.55674"
                           zFract="0.47708352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43321"
                           xFract="0.43232336"
                           y3="2.08366"
                           yFract="0.46457174"
                           z3="8.43621"
                           zFract="0.38437734"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.89068"
                           xFract="0.94820385"
                           y3="-0.02425"
                           yFract="-0.00540677"
                           z3="8.67647"
                           zFract="0.39502039"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66358"
                           xFract="0.41059057"
                           y3="4.42108"
                           yFract="0.98572168"
                           z3="8.67838"
                           zFract="0.38834156"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06523"
                           xFract="0.12870836"
                           y3="0.69539"
                           yFract="0.15504379"
                           z3="5.36626"
                           zFract="0.24878185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34276"
                           xFract="0.12679381"
                           y3="2.93646"
                           yFract="0.65471158"
                           z3="5.53554"
                           zFract="0.24933417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65562"
                           xFract="0.63140075"
                           y3="0.67833"
                           yFract="0.1512401"
                           z3="5.54661"
                           zFract="0.24983917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95817"
                           xFract="0.63211205"
                           y3="2.93931"
                           yFract="0.65534701"
                           z3="5.72612"
                           zFract="0.25076838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20125"
                           xFract="0.26800606"
                           y3="1.41866"
                           yFract="0.31630369"
                           z3="7.59869"
                           zFract="0.34955407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49322"
                           xFract="0.26901536"
                           y3="3.65854"
                           yFract="0.81570616"
                           z3="7.72484"
                           zFract="0.34803315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83438"
                           xFract="0.77533183"
                           y3="1.43428"
                           yFract="0.31978632"
                           z3="7.80615"
                           zFract="0.35171171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09943"
                           xFract="0.77083462"
                           y3="3.67688"
                           yFract="0.81979523"
                           z3="8.33756"
                           zFract="0.36937177"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.90733"
                           xFract="0.90590253"
                           y3="2.12634"
                           yFract="0.47408765"
                           z3="10.52573"
                           zFract="0.47568696"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43425"
                           xFract="0.43060415"
                           y3="2.10095"
                           yFract="0.46842671"
                           z3="8.4494"
                           zFract="0.38496736"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.87916"
                           xFract="0.94763819"
                           y3="-0.03921"
                           yFract="-0.00874224"
                           z3="8.66106"
                           zFract="0.39435204"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.66876"
                           xFract="0.41134879"
                           y3="4.42327"
                           yFract="0.98620996"
                           z3="8.69285"
                           zFract="0.38900521"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.0608"
                           xFract="0.12589166"
                           y3="0.71304"
                           yFract="0.15897902"
                           z3="5.38845"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34219"
                           xFract="0.12736443"
                           y3="2.93033"
                           yFract="0.65334484"
                           z3="5.54022"
                           zFract="0.24956671"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64322"
                           xFract="0.6298953"
                           y3="0.6703"
                           yFract="0.14944974"
                           z3="5.55037"
                           zFract="0.25006564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96316"
                           xFract="0.63437619"
                           y3="2.92761"
                           yFract="0.65273839"
                           z3="5.73252"
                           zFract="0.25107528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18235"
                           xFract="0.26461869"
                           y3="1.41626"
                           yFract="0.31576859"
                           z3="7.62467"
                           zFract="0.35083756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50289"
                           xFract="0.26865028"
                           y3="3.67866"
                           yFract="0.8201921"
                           z3="7.72282"
                           zFract="0.3478764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84893"
                           xFract="0.77805259"
                           y3="1.43511"
                           yFract="0.31997137"
                           z3="7.85411"
                           zFract="0.35392963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09708"
                           xFract="0.77027589"
                           y3="3.67782"
                           yFract="0.82000482"
                           z3="8.29388"
                           zFract="0.36731748"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91579"
                           xFract="0.91917963"
                           y3="2.02152"
                           yFract="0.45071704"
                           z3="10.45442"
                           zFract="0.47247538"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43664"
                           xFract="0.42665038"
                           y3="2.14071"
                           yFract="0.47729158"
                           z3="8.47973"
                           zFract="0.38632411"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8527"
                           xFract="0.94634435"
                           y3="-0.07362"
                           yFract="-0.01641428"
                           z3="8.62564"
                           zFract="0.39281582"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.68067"
                           xFract="0.4130938"
                           y3="4.42829"
                           yFract="0.98732921"
                           z3="8.72614"
                           zFract="0.39053206"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06194"
                           xFract="0.12661628"
                           y3="0.7085"
                           yFract="0.15796679"
                           z3="5.38274"
                           zFract="0.24954647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34234"
                           xFract="0.12721795"
                           y3="2.93191"
                           yFract="0.65369711"
                           z3="5.53902"
                           zFract="0.24950706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64641"
                           xFract="0.63028213"
                           y3="0.67237"
                           yFract="0.14991126"
                           z3="5.5494"
                           zFract="0.25000725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96188"
                           xFract="0.63379444"
                           y3="2.93062"
                           yFract="0.6534095"
                           z3="5.73088"
                           zFract="0.25099662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18721"
                           xFract="0.26548942"
                           y3="1.41688"
                           yFract="0.31590682"
                           z3="7.61799"
                           zFract="0.35050754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50041"
                           xFract="0.26874501"
                           y3="3.67349"
                           yFract="0.8190394"
                           z3="7.72334"
                           zFract="0.34791671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84519"
                           xFract="0.77735397"
                           y3="1.43489"
                           yFract="0.31992232"
                           z3="7.84179"
                           zFract="0.35335991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09769"
                           xFract="0.77042048"
                           y3="3.67758"
                           yFract="0.81995131"
                           z3="8.30511"
                           zFract="0.36784561"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91361"
                           xFract="0.91576505"
                           y3="2.04847"
                           yFract="0.4567258"
                           z3="10.47275"
                           zFract="0.47330091"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.43603"
                           xFract="0.4276675"
                           y3="2.13049"
                           yFract="0.47501293"
                           z3="8.47194"
                           zFract="0.38597564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8595"
                           xFract="0.94667609"
                           y3="-0.06477"
                           yFract="-0.01444109"
                           z3="8.63475"
                           zFract="0.39321095"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67761"
                           xFract="0.41264549"
                           y3="4.4270"
                           yFract="0.9870416"
                           z3="8.71758"
                           zFract="0.39013945"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05845"
                           xFract="0.12553396"
                           y3="0.71217"
                           yFract="0.15878505"
                           z3="5.37865"
                           zFract="0.24935757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33986"
                           xFract="0.12703392"
                           y3="2.92925"
                           yFract="0.65310404"
                           z3="5.54334"
                           zFract="0.24972235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64712"
                           xFract="0.63079145"
                           y3="0.66902"
                           yFract="0.14916435"
                           z3="5.56155"
                           zFract="0.25058366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96254"
                           xFract="0.63460951"
                           y3="2.92443"
                           yFract="0.65202938"
                           z3="5.72982"
                           zFract="0.25095508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19099"
                           xFract="0.26464756"
                           y3="1.43104"
                           yFract="0.31906393"
                           z3="7.63267"
                           zFract="0.35116514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51034"
                           xFract="0.27178983"
                           y3="3.66336"
                           yFract="0.81678082"
                           z3="7.72362"
                           zFract="0.34791818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83602"
                           xFract="0.77459491"
                           y3="1.44377"
                           yFract="0.3219022"
                           z3="7.86163"
                           zFract="0.35430699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09118"
                           xFract="0.77181074"
                           y3="3.65373"
                           yFract="0.81463372"
                           z3="8.26389"
                           zFract="0.36596072"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91648"
                           xFract="0.91891765"
                           y3="2.02508"
                           yFract="0.45151077"
                           z3="10.44566"
                           zFract="0.47205441"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44363"
                           xFract="0.42705217"
                           y3="2.14926"
                           yFract="0.47919788"
                           z3="8.48071"
                           zFract="0.38633587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.84897"
                           xFract="0.94632404"
                           y3="-0.07993"
                           yFract="-0.01782115"
                           z3="8.62045"
                           zFract="0.39259242"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.67943"
                           xFract="0.41372814"
                           y3="4.42042"
                           yFract="0.98557452"
                           z3="8.73239"
                           zFract="0.39084347"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.0568"
                           xFract="0.12502172"
                           y3="0.71391"
                           yFract="0.159173"
                           z3="5.37671"
                           zFract="0.24926796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33869"
                           xFract="0.12694655"
                           y3="2.9280"
                           yFract="0.65282534"
                           z3="5.54539"
                           zFract="0.24982447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64745"
                           xFract="0.63103072"
                           y3="0.66744"
                           yFract="0.14881207"
                           z3="5.5673"
                           zFract="0.25085646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96285"
                           xFract="0.63499596"
                           y3="2.92149"
                           yFract="0.65137388"
                           z3="5.72931"
                           zFract="0.25093505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19278"
                           xFract="0.26424839"
                           y3="1.43775"
                           yFract="0.32055999"
                           z3="7.63961"
                           zFract="0.35147599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.2732324"
                           y3="3.65857"
                           yFract="0.81571285"
                           z3="7.72376"
                           zFract="0.34791919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83168"
                           xFract="0.77328829"
                           y3="1.44798"
                           yFract="0.32284086"
                           z3="7.87103"
                           zFract="0.35475568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08809"
                           xFract="0.77246725"
                           y3="3.64244"
                           yFract="0.81211651"
                           z3="8.24437"
                           zFract="0.36506814"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91784"
                           xFract="0.92041004"
                           y3="2.01401"
                           yFract="0.44904261"
                           z3="10.43283"
                           zFract="0.47146404"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.44722"
                           xFract="0.42675887"
                           y3="2.15815"
                           yFract="0.48117999"
                           z3="8.48487"
                           zFract="0.3865068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.84399"
                           xFract="0.94615869"
                           y3="-0.08711"
                           yFract="-0.019422"
                           z3="8.61369"
                           zFract="0.39230005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6803"
                           xFract="0.41424174"
                           y3="4.41731"
                           yFract="0.98488112"
                           z3="8.7394"
                           zFract="0.39117667"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05602"
                           xFract="0.1255584"
                           y3="0.70772"
                           yFract="0.15779288"
                           z3="5.37164"
                           zFract="0.2490415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33829"
                           xFract="0.12702582"
                           y3="2.92659"
                           yFract="0.65251097"
                           z3="5.54769"
                           zFract="0.24993642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64943"
                           xFract="0.63161787"
                           y3="0.6656"
                           yFract="0.14840183"
                           z3="5.58387"
                           zFract="0.25163508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95919"
                           xFract="0.63463267"
                           y3="2.91839"
                           yFract="0.6506827"
                           z3="5.72326"
                           zFract="0.25066553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1981"
                           xFract="0.26588774"
                           y3="1.43225"
                           yFract="0.31933371"
                           z3="7.65638"
                           zFract="0.35226052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52223"
                           xFract="0.27365204"
                           y3="3.66729"
                           yFract="0.81765705"
                           z3="7.7206"
                           zFract="0.34773491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82386"
                           xFract="0.77345794"
                           y3="1.43284"
                           yFract="0.31946525"
                           z3="7.88188"
                           zFract="0.35531511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08144"
                           xFract="0.7724666"
                           y3="3.63087"
                           yFract="0.80953687"
                           z3="8.1905"
                           zFract="0.3625667"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.92035"
                           xFract="0.92137619"
                           y3="2.00968"
                           yFract="0.4480772"
                           z3="10.42336"
                           zFract="0.47101753"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45212"
                           xFract="0.42639898"
                           y3="2.16992"
                           yFract="0.48380422"
                           z3="8.49906"
                           zFract="0.38714206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83025"
                           xFract="0.94509276"
                           y3="-0.10143"
                           yFract="-0.02261478"
                           z3="8.59245"
                           zFract="0.39136215"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6882"
                           xFract="0.41685189"
                           y3="4.40756"
                           yFract="0.98270726"
                           z3="8.74042"
                           zFract="0.39121825"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05492"
                           xFract="0.12631753"
                           y3="0.69897"
                           yFract="0.15584198"
                           z3="5.36447"
                           zFract="0.24872122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33771"
                           xFract="0.1271347"
                           y3="2.9246"
                           yFract="0.65206728"
                           z3="5.55093"
                           zFract="0.25009418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65223"
                           xFract="0.63244906"
                           y3="0.66299"
                           yFract="0.1478199"
                           z3="5.60729"
                           zFract="0.25273561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9540"
                           xFract="0.63411686"
                           y3="2.9140"
                           yFract="0.64970391"
                           z3="5.7147"
                           zFract="0.25028424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20562"
                           xFract="0.26820453"
                           y3="1.42448"
                           yFract="0.31760131"
                           z3="7.68007"
                           zFract="0.35336877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53239"
                           xFract="0.27424797"
                           y3="3.67961"
                           yFract="0.82040391"
                           z3="7.71613"
                           zFract="0.34747426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81282"
                           xFract="0.77370032"
                           y3="1.41144"
                           yFract="0.31469392"
                           z3="7.89722"
                           zFract="0.35610598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07202"
                           xFract="0.7724602"
                           y3="3.61453"
                           yFract="0.80589371"
                           z3="8.11436"
                           zFract="0.3590312"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9239"
                           xFract="0.92274221"
                           y3="2.00356"
                           yFract="0.44671269"
                           z3="10.40998"
                           zFract="0.47038664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45904"
                           xFract="0.42588986"
                           y3="2.18655"
                           yFract="0.48751204"
                           z3="8.51913"
                           zFract="0.38804061"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81082"
                           xFract="0.94358427"
                           y3="-0.12167"
                           yFract="-0.02712748"
                           z3="8.56243"
                           zFract="0.39003659"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69937"
                           xFract="0.42054182"
                           y3="4.39378"
                           yFract="0.97963488"
                           z3="8.74185"
                           zFract="0.39127646"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06282"
                           xFract="0.12788259"
                           y3="0.69863"
                           yFract="0.15576618"
                           z3="5.36713"
                           zFract="0.24882441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33754"
                           xFract="0.12825466"
                           y3="2.91422"
                           yFract="0.64975296"
                           z3="5.54956"
                           zFract="0.25004741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64717"
                           xFract="0.63123537"
                           y3="0.66511"
                           yFract="0.14829258"
                           z3="5.60134"
                           zFract="0.25246613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95176"
                           xFract="0.63424578"
                           y3="2.90894"
                           yFract="0.64857573"
                           z3="5.70936"
                           zFract="0.25004737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20554"
                           xFract="0.26860555"
                           y3="1.42073"
                           yFract="0.31676521"
                           z3="7.69333"
                           zFract="0.35400047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52144"
                           xFract="0.27329162"
                           y3="3.66916"
                           yFract="0.81807399"
                           z3="7.7085"
                           zFract="0.34716356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81381"
                           xFract="0.77442926"
                           y3="1.4066"
                           yFract="0.3136148"
                           z3="7.89224"
                           zFract="0.3558764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07935"
                           xFract="0.77372959"
                           y3="3.61586"
                           yFract="0.80619025"
                           z3="8.07792"
                           zFract="0.3572897"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.92719"
                           xFract="0.9219911"
                           y3="2.01605"
                           yFract="0.44949745"
                           z3="10.41507"
                           zFract="0.47059628"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45742"
                           xFract="0.4253401"
                           y3="2.18868"
                           yFract="0.48798694"
                           z3="8.5257"
                           zFract="0.3883515"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.79319"
                           xFract="0.94243044"
                           y3="-0.14197"
                           yFract="-0.03165356"
                           z3="8.54597"
                           zFract="0.38934528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71672"
                           xFract="0.42528991"
                           y3="4.38123"
                           yFract="0.97683674"
                           z3="8.73072"
                           zFract="0.39072258"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06845"
                           xFract="0.12899769"
                           y3="0.69839"
                           yFract="0.15571267"
                           z3="5.36903"
                           zFract="0.24889815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33742"
                           xFract="0.1290511"
                           y3="2.90684"
                           yFract="0.64810752"
                           z3="5.54859"
                           zFract="0.25001435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64357"
                           xFract="0.63037168"
                           y3="0.66662"
                           yFract="0.14862925"
                           z3="5.59711"
                           zFract="0.25227455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95016"
                           xFract="0.63433516"
                           y3="2.90535"
                           yFract="0.64777531"
                           z3="5.70557"
                           zFract="0.24987929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20549"
                           xFract="0.26889242"
                           y3="1.41806"
                           yFract="0.31616991"
                           z3="7.70277"
                           zFract="0.35445017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51364"
                           xFract="0.27260996"
                           y3="3.66172"
                           yFract="0.81641517"
                           z3="7.70306"
                           zFract="0.346942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81453"
                           xFract="0.77495051"
                           y3="1.40316"
                           yFract="0.31284782"
                           z3="7.8887"
                           zFract="0.35571316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08457"
                           xFract="0.77463325"
                           y3="3.61681"
                           yFract="0.80640206"
                           z3="8.05196"
                           zFract="0.35604904"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.92954"
                           xFract="0.92145808"
                           y3="2.02494"
                           yFract="0.45147956"
                           z3="10.41869"
                           zFract="0.47074533"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45627"
                           xFract="0.42494785"
                           y3="2.19021"
                           yFract="0.48832807"
                           z3="8.53037"
                           zFract="0.38857245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78064"
                           xFract="0.94160901"
                           y3="-0.15642"
                           yFract="-0.03487532"
                           z3="8.53425"
                           zFract="0.38885304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72908"
                           xFract="0.42867124"
                           y3="4.3723"
                           yFract="0.97484571"
                           z3="8.7228"
                           zFract="0.39032841"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.0691"
                           xFract="0.12952207"
                           y3="0.6948"
                           yFract="0.15491224"
                           z3="5.37506"
                           zFract="0.24918658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33589"
                           xFract="0.1293406"
                           y3="2.90157"
                           yFract="0.64693252"
                           z3="5.53917"
                           zFract="0.24958342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64473"
                           xFract="0.63069701"
                           y3="0.66571"
                           yFract="0.14842635"
                           z3="5.5753"
                           zFract="0.25124439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94979"
                           xFract="0.63489335"
                           y3="2.89968"
                           yFract="0.64651113"
                           z3="5.70059"
                           zFract="0.24965502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19439"
                           xFract="0.26804589"
                           y3="1.40636"
                           yFract="0.31356129"
                           z3="7.7174"
                           zFract="0.35519153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51954"
                           xFract="0.27492897"
                           y3="3.65111"
                           yFract="0.81404957"
                           z3="7.70032"
                           zFract="0.3468135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82009"
                           xFract="0.77555896"
                           y3="1.40736"
                           yFract="0.31378425"
                           z3="7.88394"
                           zFract="0.35546567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07401"
                           xFract="0.77354128"
                           y3="3.60826"
                           yFract="0.80449575"
                           z3="8.01706"
                           zFract="0.35444827"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93141"
                           xFract="0.92018366"
                           y3="2.03967"
                           yFract="0.45476375"
                           z3="10.41797"
                           zFract="0.47068139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45947"
                           xFract="0.4267171"
                           y3="2.17985"
                           yFract="0.48601821"
                           z3="8.5335"
                           zFract="0.3887281"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77326"
                           xFract="0.9408575"
                           y3="-0.1625"
                           yFract="-0.03623091"
                           z3="8.52621"
                           zFract="0.3885054"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74112"
                           xFract="0.43289031"
                           y3="4.35527"
                           yFract="0.97104871"
                           z3="8.69693"
                           zFract="0.38910235"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06905"
                           xFract="0.12948241"
                           y3="0.69507"
                           yFract="0.15497244"
                           z3="5.3746"
                           zFract="0.24916459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3360"
                           xFract="0.12931744"
                           y3="2.90197"
                           yFract="0.64702171"
                           z3="5.53989"
                           zFract="0.24961638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64464"
                           xFract="0.63067183"
                           y3="0.66578"
                           yFract="0.14844196"
                           z3="5.57697"
                           zFract="0.25132327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94982"
                           xFract="0.6348514"
                           y3="2.90011"
                           yFract="0.646607"
                           z3="5.70097"
                           zFract="0.24967213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19523"
                           xFract="0.26810944"
                           y3="1.40725"
                           yFract="0.31375972"
                           z3="7.71628"
                           zFract="0.35513482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51909"
                           xFract="0.27475201"
                           y3="3.65192"
                           yFract="0.81423017"
                           z3="7.70053"
                           zFract="0.34682335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81966"
                           xFract="0.77551136"
                           y3="1.40704"
                           yFract="0.3137129"
                           z3="7.88431"
                           zFract="0.35548489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07482"
                           xFract="0.77362458"
                           y3="3.60892"
                           yFract="0.80464291"
                           z3="8.01972"
                           zFract="0.35457025"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93127"
                           xFract="0.92028209"
                           y3="2.03854"
                           yFract="0.45451181"
                           z3="10.41803"
                           zFract="0.47068651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45923"
                           xFract="0.42658297"
                           y3="2.18064"
                           yFract="0.48619435"
                           z3="8.53326"
                           zFract="0.38871615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77382"
                           xFract="0.94091357"
                           y3="-0.16203"
                           yFract="-0.03612612"
                           z3="8.52682"
                           zFract="0.38853176"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7402"
                           xFract="0.43256807"
                           y3="4.35657"
                           yFract="0.97133856"
                           z3="8.69891"
                           zFract="0.38919619"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06354"
                           xFract="0.12903135"
                           y3="0.68954"
                           yFract="0.15373948"
                           z3="5.3780"
                           zFract="0.24935003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33577"
                           xFract="0.12926743"
                           y3="2.90202"
                           yFract="0.64703286"
                           z3="5.5338"
                           zFract="0.24932982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64936"
                           xFract="0.63183313"
                           y3="0.66354"
                           yFract="0.14794253"
                           z3="5.55995"
                           zFract="0.25051091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94975"
                           xFract="0.63519659"
                           y3="2.89688"
                           yFract="0.64588684"
                           z3="5.6951"
                           zFract="0.24940096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19077"
                           xFract="0.26718722"
                           y3="1.40779"
                           yFract="0.31388012"
                           z3="7.72195"
                           zFract="0.35541412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51333"
                           xFract="0.27457358"
                           y3="3.6435"
                           yFract="0.81235285"
                           z3="7.70177"
                           zFract="0.3469125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81764"
                           xFract="0.77620147"
                           y3="1.39731"
                           yFract="0.3115435"
                           z3="7.88215"
                           zFract="0.35540512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08479"
                           xFract="0.77635949"
                           y3="3.60165"
                           yFract="0.80302199"
                           z3="8.00039"
                           zFract="0.35364222"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9323"
                           xFract="0.9196427"
                           y3="2.04609"
                           yFract="0.45619515"
                           z3="10.41189"
                           zFract="0.47038143"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46201"
                           xFract="0.42903735"
                           y3="2.16338"
                           yFract="0.48234607"
                           z3="8.53053"
                           zFract="0.38860824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77487"
                           xFract="0.94039022"
                           y3="-0.15549"
                           yFract="-0.03466797"
                           z3="8.51681"
                           zFract="0.38804584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73805"
                           xFract="0.43356734"
                           y3="4.34383"
                           yFract="0.96849806"
                           z3="8.68239"
                           zFract="0.38844476"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06282"
                           xFract="0.12897322"
                           y3="0.68881"
                           yFract="0.15357672"
                           z3="5.37844"
                           zFract="0.24937407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33574"
                           xFract="0.12926163"
                           y3="2.90202"
                           yFract="0.64703286"
                           z3="5.53301"
                           zFract="0.24929266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64997"
                           xFract="0.63198437"
                           y3="0.66324"
                           yFract="0.14787564"
                           z3="5.55773"
                           zFract="0.25040498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94974"
                           xFract="0.63524131"
                           y3="2.89646"
                           yFract="0.6457932"
                           z3="5.69434"
                           zFract="0.24936586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19019"
                           xFract="0.26706732"
                           y3="1.40786"
                           yFract="0.31389573"
                           z3="7.72269"
                           zFract="0.35545057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51258"
                           xFract="0.27455075"
                           y3="3.6424"
                           yFract="0.81210759"
                           z3="7.70193"
                           zFract="0.34692404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81738"
                           xFract="0.77629115"
                           y3="1.39605"
                           yFract="0.31126257"
                           z3="7.88187"
                           zFract="0.35539478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08609"
                           xFract="0.77671633"
                           y3="3.6007"
                           yFract="0.80281018"
                           z3="7.99787"
                           zFract="0.35352124"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93243"
                           xFract="0.91955899"
                           y3="2.04707"
                           yFract="0.45641365"
                           z3="10.41109"
                           zFract="0.4703417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46238"
                           xFract="0.42935878"
                           y3="2.16113"
                           yFract="0.48184441"
                           z3="8.53018"
                           zFract="0.38859443"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7750"
                           xFract="0.94032095"
                           y3="-0.15464"
                           yFract="-0.03447845"
                           z3="8.51551"
                           zFract="0.38798275"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73777"
                           xFract="0.43369757"
                           y3="4.34217"
                           yFract="0.96812794"
                           z3="8.68024"
                           zFract="0.38834697"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06242"
                           xFract="0.12911913"
                           y3="0.6868"
                           yFract="0.15312857"
                           z3="5.37812"
                           zFract="0.2493635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3370"
                           xFract="0.12996724"
                           y3="2.89786"
                           yFract="0.64610534"
                           z3="5.53201"
                           zFract="0.24924882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64811"
                           xFract="0.63168031"
                           y3="0.66274"
                           yFract="0.14776416"
                           z3="5.55571"
                           zFract="0.25031594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94843"
                           xFract="0.63503025"
                           y3="2.89608"
                           yFract="0.64570848"
                           z3="5.69331"
                           zFract="0.24932171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19115"
                           xFract="0.268057"
                           y3="1.40062"
                           yFract="0.3122815"
                           z3="7.71767"
                           zFract="0.3552232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51396"
                           xFract="0.27575269"
                           y3="3.63398"
                           yFract="0.81023027"
                           z3="7.70111"
                           zFract="0.34689546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81587"
                           xFract="0.77616137"
                           y3="1.39459"
                           yFract="0.31093705"
                           z3="7.87396"
                           zFract="0.35502862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08826"
                           xFract="0.77702035"
                           y3="3.60174"
                           yFract="0.80304206"
                           z3="7.9923"
                           zFract="0.35325062"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93342"
                           xFract="0.91968486"
                           y3="2.04766"
                           yFract="0.4565452"
                           z3="10.40473"
                           zFract="0.47003799"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46286"
                           xFract="0.4308032"
                           y3="2.14896"
                           yFract="0.47913099"
                           z3="8.52781"
                           zFract="0.38850162"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77609"
                           xFract="0.94035509"
                           y3="-0.15305"
                           yFract="-0.03412395"
                           z3="8.51268"
                           zFract="0.38784352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73403"
                           xFract="0.43369198"
                           y3="4.33571"
                           yFract="0.96668762"
                           z3="8.66987"
                           zFract="0.38787961"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06207"
                           xFract="0.12925471"
                           y3="0.68497"
                           yFract="0.15272055"
                           z3="5.37783"
                           zFract="0.24935389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33813"
                           xFract="0.1306033"
                           y3="2.8941"
                           yFract="0.64526702"
                           z3="5.53111"
                           zFract="0.2492094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64644"
                           xFract="0.63140743"
                           y3="0.66229"
                           yFract="0.14766383"
                           z3="5.55388"
                           zFract="0.25023522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94726"
                           xFract="0.63484182"
                           y3="2.89574"
                           yFract="0.64563267"
                           z3="5.69239"
                           zFract="0.24928227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19202"
                           xFract="0.26895044"
                           y3="1.39409"
                           yFract="0.31082557"
                           z3="7.71314"
                           zFract="0.35501801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51521"
                           xFract="0.27683731"
                           y3="3.62639"
                           yFract="0.80853801"
                           z3="7.70036"
                           zFract="0.34686917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8145"
                           xFract="0.77604311"
                           y3="1.39327"
                           yFract="0.31064275"
                           z3="7.86682"
                           zFract="0.35469813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09021"
                           xFract="0.77729294"
                           y3="3.60268"
                           yFract="0.80325164"
                           z3="7.98727"
                           zFract="0.35300626"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93431"
                           xFract="0.91979917"
                           y3="2.04818"
                           yFract="0.45666114"
                           z3="10.39899"
                           zFract="0.46976391"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46329"
                           xFract="0.4321058"
                           y3="2.13798"
                           yFract="0.4766829"
                           z3="8.52567"
                           zFract="0.38841782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77706"
                           xFract="0.9403838"
                           y3="-0.15162"
                           yFract="-0.03380512"
                           z3="8.51014"
                           zFract="0.38771857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73067"
                           xFract="0.43368989"
                           y3="4.32988"
                           yFract="0.96538777"
                           z3="8.66052"
                           zFract="0.38745819"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06114"
                           xFract="0.12927593"
                           y3="0.68316"
                           yFract="0.15231699"
                           z3="5.37609"
                           zFract="0.24927756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33748"
                           xFract="0.13072752"
                           y3="2.89185"
                           yFract="0.64476536"
                           z3="5.53069"
                           zFract="0.24919523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64526"
                           xFract="0.63137588"
                           y3="0.66052"
                           yFract="0.14726919"
                           z3="5.55385"
                           zFract="0.25024017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94789"
                           xFract="0.63503802"
                           y3="2.89507"
                           yFract="0.64548329"
                           z3="5.69074"
                           zFract="0.24920378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19011"
                           xFract="0.2690332"
                           y3="1.39002"
                           yFract="0.30991813"
                           z3="7.70545"
                           zFract="0.35466774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51135"
                           xFract="0.27676077"
                           y3="3.62036"
                           yFract="0.80719356"
                           z3="7.69748"
                           zFract="0.34675459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81936"
                           xFract="0.77724147"
                           y3="1.39094"
                           yFract="0.31012325"
                           z3="7.8583"
                           zFract="0.35428628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09294"
                           xFract="0.7781728"
                           y3="3.59951"
                           yFract="0.80254486"
                           z3="7.98557"
                           zFract="0.35292352"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93589"
                           xFract="0.92021347"
                           y3="2.0472"
                           yFract="0.45644264"
                           z3="10.39281"
                           zFract="0.4694696"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46174"
                           xFract="0.43275017"
                           y3="2.12948"
                           yFract="0.47478774"
                           z3="8.5246"
                           zFract="0.38838604"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77896"
                           xFract="0.94095214"
                           y3="-0.15343"
                           yFract="-0.03420867"
                           z3="8.50753"
                           zFract="0.38759305"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72853"
                           xFract="0.43386813"
                           y3="4.32455"
                           yFract="0.9641994"
                           z3="8.65586"
                           zFract="0.38725355"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05987"
                           xFract="0.12930695"
                           y3="0.68067"
                           yFract="0.15176183"
                           z3="5.37369"
                           zFract="0.24917222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33658"
                           xFract="0.13089782"
                           y3="2.88875"
                           yFract="0.64407418"
                           z3="5.53012"
                           zFract="0.24917613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.63133064"
                           y3="0.65809"
                           yFract="0.1467274"
                           z3="5.5538"
                           zFract="0.25024657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94878"
                           xFract="0.63531226"
                           y3="2.89415"
                           yFract="0.64527816"
                           z3="5.68847"
                           zFract="0.24909572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18747"
                           xFract="0.26914698"
                           y3="1.3844"
                           yFract="0.3086651"
                           z3="7.69484"
                           zFract="0.35418448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50603"
                           xFract="0.27665629"
                           y3="3.61204"
                           yFract="0.80533854"
                           z3="7.69349"
                           zFract="0.34659571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82607"
                           xFract="0.77889521"
                           y3="1.38773"
                           yFract="0.30940755"
                           z3="7.84654"
                           zFract="0.3537178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09671"
                           xFract="0.77938588"
                           y3="3.59515"
                           yFract="0.80157276"
                           z3="7.98321"
                           zFract="0.35280865"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93808"
                           xFract="0.92078902"
                           y3="2.04583"
                           yFract="0.45613718"
                           z3="10.38428"
                           zFract="0.46906339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45961"
                           xFract="0.43364225"
                           y3="2.11774"
                           yFract="0.4721702"
                           z3="8.52313"
                           zFract="0.38834248"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78157"
                           xFract="0.94173439"
                           y3="-0.15593"
                           yFract="-0.03476607"
                           z3="8.50392"
                           zFract="0.38741949"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72557"
                           xFract="0.4341144"
                           y3="4.31718"
                           yFract="0.96255619"
                           z3="8.64942"
                           zFract="0.38697075"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06021"
                           xFract="0.12930049"
                           y3="0.68132"
                           yFract="0.15190675"
                           z3="5.37432"
                           zFract="0.24919986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33682"
                           xFract="0.13085426"
                           y3="2.88956"
                           yFract="0.64425478"
                           z3="5.53027"
                           zFract="0.24918116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64406"
                           xFract="0.63134269"
                           y3="0.65873"
                           yFract="0.14687009"
                           z3="5.55381"
                           zFract="0.25024474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94854"
                           xFract="0.63523921"
                           y3="2.89439"
                           yFract="0.64533167"
                           z3="5.68907"
                           zFract="0.2491243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18816"
                           xFract="0.26911601"
                           y3="1.38588"
                           yFract="0.30899508"
                           z3="7.69763"
                           zFract="0.35431157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50743"
                           xFract="0.27668373"
                           y3="3.61423"
                           yFract="0.80582682"
                           z3="7.69454"
                           zFract="0.34663752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8243"
                           xFract="0.77845973"
                           y3="1.38857"
                           yFract="0.30959484"
                           z3="7.84963"
                           zFract="0.3538672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09571"
                           xFract="0.77906594"
                           y3="3.59629"
                           yFract="0.80182693"
                           z3="7.98383"
                           zFract="0.35283887"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93751"
                           xFract="0.92063884"
                           y3="2.04619"
                           yFract="0.45621745"
                           z3="10.38653"
                           zFract="0.46917052"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46017"
                           xFract="0.43340733"
                           y3="2.12083"
                           yFract="0.47285914"
                           z3="8.52351"
                           zFract="0.38835362"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78088"
                           xFract="0.94152769"
                           y3="-0.15527"
                           yFract="-0.03461892"
                           z3="8.50487"
                           zFract="0.38746517"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72635"
                           xFract="0.43404974"
                           y3="4.31912"
                           yFract="0.96298873"
                           z3="8.65111"
                           zFract="0.38704495"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.05873"
                           xFract="0.12935088"
                           y3="0.67829"
                           yFract="0.15123118"
                           z3="5.3702"
                           zFract="0.24901493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33469"
                           xFract="0.13047023"
                           y3="2.88931"
                           yFract="0.64419904"
                           z3="5.52735"
                           zFract="0.24905005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64456"
                           xFract="0.63170813"
                           y3="0.65631"
                           yFract="0.14633053"
                           z3="5.55333"
                           zFract="0.2502247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94961"
                           xFract="0.63560267"
                           y3="2.89298"
                           yFract="0.6450173"
                           z3="5.68655"
                           zFract="0.24900475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18967"
                           xFract="0.27005543"
                           y3="1.38005"
                           yFract="0.30769522"
                           z3="7.6908"
                           zFract="0.35399492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50731"
                           xFract="0.27734245"
                           y3="3.60809"
                           yFract="0.80445785"
                           z3="7.69225"
                           zFract="0.34654014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82471"
                           xFract="0.77882665"
                           y3="1.38598"
                           yFract="0.30901737"
                           z3="7.8433"
                           zFract="0.35357188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09302"
                           xFract="0.77907454"
                           y3="3.59153"
                           yFract="0.80076564"
                           z3="7.98638"
                           zFract="0.35297481"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93888"
                           xFract="0.92121911"
                           y3="2.04335"
                           yFract="0.45558424"
                           z3="10.38161"
                           zFract="0.46893933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45964"
                           xFract="0.43412006"
                           y3="2.11349"
                           yFract="0.47122262"
                           z3="8.51848"
                           zFract="0.38813025"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78263"
                           xFract="0.94221808"
                           y3="-0.15844"
                           yFract="-0.0353257"
                           z3="8.50255"
                           zFract="0.38735603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72618"
                           xFract="0.43450888"
                           y3="4.31469"
                           yFract="0.96200102"
                           z3="8.64818"
                           zFract="0.38691469"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="1.05658"
                           xFract="0.12942834"
                           y3="0.67385"
                           yFract="0.15024124"
                           z3="5.36417"
                           zFract="0.24874424"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33157"
                           xFract="0.12990925"
                           y3="2.88893"
                           yFract="0.64411432"
                           z3="5.52307"
                           zFract="0.24885788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64529"
                           xFract="0.63224131"
                           y3="0.65278"
                           yFract="0.14554349"
                           z3="5.55262"
                           zFract="0.25019502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95117"
                           xFract="0.63613416"
                           y3="2.89091"
                           yFract="0.64455578"
                           z3="5.68287"
                           zFract="0.24883019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19187"
                           xFract="0.27142922"
                           y3="1.37151"
                           yFract="0.30579115"
                           z3="7.6808"
                           zFract="0.35353133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50712"
                           xFract="0.27830417"
                           y3="3.5991"
                           yFract="0.80245345"
                           z3="7.68889"
                           zFract="0.34639728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82531"
                           xFract="0.77936246"
                           y3="1.3822"
                           yFract="0.30817459"
                           z3="7.83404"
                           zFract="0.35313986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08909"
                           xFract="0.77908997"
                           y3="3.58455"
                           yFract="0.79920939"
                           z3="7.99011"
                           zFract="0.35317368"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94088"
                           xFract="0.92206668"
                           y3="2.0392"
                           yFract="0.45465896"
                           z3="10.37442"
                           zFract="0.46860148"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45886"
                           xFract="0.43516096"
                           y3="2.10276"
                           yFract="0.46883027"
                           z3="8.51111"
                           zFract="0.38780293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78519"
                           xFract="0.94322833"
                           y3="-0.16308"
                           yFract="-0.03636023"
                           z3="8.49915"
                           zFract="0.38719608"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72594"
                           xFract="0.43518105"
                           y3="4.30822"
                           yFract="0.96055847"
                           z3="8.64388"
                           zFract="0.38672344"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.05674"
                           xFract="0.12988686"
                           y3="0.6700"
                           yFract="0.14938285"
                           z3="5.36107"
                           zFract="0.24860404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33035"
                           xFract="0.12987774"
                           y3="2.88709"
                           yFract="0.64370407"
                           z3="5.52077"
                           zFract="0.24875603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64506"
                           xFract="0.6323701"
                           y3="0.65122"
                           yFract="0.14519567"
                           z3="5.55124"
                           zFract="0.25013322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9505"
                           xFract="0.6362101"
                           y3="2.88906"
                           yFract="0.6441433"
                           z3="5.68088"
                           zFract="0.24874139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19225"
                           xFract="0.27213463"
                           y3="1.36582"
                           yFract="0.30452251"
                           z3="7.6741"
                           zFract="0.35322384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50704"
                           xFract="0.278623"
                           y3="3.59609"
                           yFract="0.80178234"
                           z3="7.68553"
                           zFract="0.34624412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8243"
                           xFract="0.78007124"
                           y3="1.37406"
                           yFract="0.3063597"
                           z3="7.83019"
                           zFract="0.35297484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09016"
                           xFract="0.77998653"
                           y3="3.57834"
                           yFract="0.79782481"
                           z3="7.99395"
                           zFract="0.35336202"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94206"
                           xFract="0.92276682"
                           y3="2.03495"
                           yFract="0.45371138"
                           z3="10.37187"
                           zFract="0.46848495"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45927"
                           xFract="0.43593992"
                           y3="2.09646"
                           yFract="0.46742562"
                           z3="8.50457"
                           zFract="0.38750391"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78627"
                           xFract="0.94384029"
                           y3="-0.16671"
                           yFract="-0.03716957"
                           z3="8.4952"
                           zFract="0.38701278"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72436"
                           xFract="0.43519989"
                           y3="4.3053"
                           yFract="0.95990743"
                           z3="8.64336"
                           zFract="0.38670836"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.05694"
                           xFract="0.1304453"
                           y3="0.66532"
                           yFract="0.1483394"
                           z3="5.35729"
                           zFract="0.24843306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32887"
                           xFract="0.12983928"
                           y3="2.88486"
                           yFract="0.64320687"
                           z3="5.51798"
                           zFract="0.24863248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64479"
                           xFract="0.63252781"
                           y3="0.64933"
                           yFract="0.14477428"
                           z3="5.54955"
                           zFract="0.25005747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94969"
                           xFract="0.63630339"
                           y3="2.88681"
                           yFract="0.64364164"
                           z3="5.67846"
                           zFract="0.24863338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19271"
                           xFract="0.27298989"
                           y3="1.35892"
                           yFract="0.30298409"
                           z3="7.66595"
                           zFract="0.35284977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50693"
                           xFract="0.27900711"
                           y3="3.59244"
                           yFract="0.80096854"
                           z3="7.68144"
                           zFract="0.34605769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82306"
                           xFract="0.78093103"
                           y3="1.36416"
                           yFract="0.3041524"
                           z3="7.82552"
                           zFract="0.35277477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09147"
                           xFract="0.7810772"
                           y3="3.5708"
                           yFract="0.79614369"
                           z3="7.99861"
                           zFract="0.35359055"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94348"
                           xFract="0.92361554"
                           y3="2.02978"
                           yFract="0.45255868"
                           z3="10.36878"
                           zFract="0.46834379"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.45976"
                           xFract="0.43688316"
                           y3="2.08882"
                           yFract="0.46572221"
                           z3="8.49663"
                           zFract="0.38714089"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7876"
                           xFract="0.94458831"
                           y3="-0.17113"
                           yFract="-0.03815505"
                           z3="8.49039"
                           zFract="0.38678954"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72244"
                           xFract="0.43522297"
                           y3="4.30175"
                           yFract="0.95911592"
                           z3="8.64272"
                           zFract="0.38668965"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="1.05786"
                           xFract="0.13085639"
                           y3="0.66322"
                           yFract="0.14787118"
                           z3="5.35686"
                           zFract="0.24841364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32847"
                           xFract="0.13012401"
                           y3="2.8816"
                           yFract="0.64248002"
                           z3="5.51809"
                           zFract="0.24864427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64348"
                           xFract="0.63250444"
                           y3="0.64726"
                           yFract="0.14431275"
                           z3="5.54767"
                           zFract="0.24997607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94857"
                           xFract="0.63645781"
                           y3="2.88347"
                           yFract="0.64289696"
                           z3="5.67935"
                           zFract="0.24868416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19175"
                           xFract="0.27320745"
                           y3="1.35529"
                           yFract="0.30217475"
                           z3="7.66192"
                           zFract="0.35266858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51066"
                           xFract="0.28017803"
                           y3="3.58839"
                           yFract="0.80006555"
                           z3="7.67804"
                           zFract="0.34589338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82269"
                           xFract="0.78138482"
                           y3="1.35943"
                           yFract="0.3030978"
                           z3="7.82338"
                           zFract="0.35268283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08987"
                           xFract="0.78176743"
                           y3="3.5618"
                           yFract="0.79413706"
                           z3="8.00002"
                           zFract="0.35367667"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94425"
                           xFract="0.92435859"
                           y3="2.02443"
                           yFract="0.45136585"
                           z3="10.36842"
                           zFract="0.46833353"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46061"
                           xFract="0.43741622"
                           y3="2.0855"
                           yFract="0.46498198"
                           z3="8.48946"
                           zFract="0.38680592"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78839"
                           xFract="0.94542296"
                           y3="-0.17727"
                           yFract="-0.03952403"
                           z3="8.48953"
                           zFract="0.38675697"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72054"
                           xFract="0.43515774"
                           y3="4.29903"
                           yFract="0.95850947"
                           z3="8.64351"
                           zFract="0.38673693"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.0587"
                           xFract="0.13123425"
                           y3="0.66128"
                           yFract="0.14743864"
                           z3="5.35646"
                           zFract="0.24839559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32811"
                           xFract="0.13038538"
                           y3="2.87862"
                           yFract="0.6418156"
                           z3="5.51819"
                           zFract="0.248655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64228"
                           xFract="0.63248347"
                           y3="0.64536"
                           yFract="0.14388913"
                           z3="5.54595"
                           zFract="0.24990161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94755"
                           xFract="0.63660046"
                           y3="2.88041"
                           yFract="0.6422147"
                           z3="5.68017"
                           zFract="0.24873087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19087"
                           xFract="0.27340716"
                           y3="1.35196"
                           yFract="0.30143229"
                           z3="7.65823"
                           zFract="0.3525027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51408"
                           xFract="0.28125237"
                           y3="3.58467"
                           yFract="0.79923614"
                           z3="7.67492"
                           zFract="0.34574262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82236"
                           xFract="0.78180192"
                           y3="1.3551"
                           yFract="0.30213238"
                           z3="7.82143"
                           zFract="0.35259908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08839"
                           xFract="0.78239868"
                           y3="3.55354"
                           yFract="0.79229541"
                           z3="8.00132"
                           zFract="0.35375603"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94494"
                           xFract="0.92503619"
                           y3="2.01953"
                           yFract="0.45027335"
                           z3="10.36809"
                           zFract="0.46832416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46139"
                           xFract="0.43790465"
                           y3="2.08246"
                           yFract="0.46430419"
                           z3="8.48289"
                           zFract="0.38649897"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78913"
                           xFract="0.94619242"
                           y3="-0.18291"
                           yFract="-0.04078152"
                           z3="8.48874"
                           zFract="0.386727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71879"
                           xFract="0.43509707"
                           y3="4.29653"
                           yFract="0.95795207"
                           z3="8.64424"
                           zFract="0.38678057"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.05836"
                           xFract="0.13108189"
                           y3="0.66206"
                           yFract="0.14761255"
                           z3="5.35662"
                           zFract="0.24840282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32826"
                           xFract="0.13028"
                           y3="2.87983"
                           yFract="0.64208538"
                           z3="5.51815"
                           zFract="0.24865066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64277"
                           xFract="0.63249268"
                           y3="0.64613"
                           yFract="0.14406081"
                           z3="5.54665"
                           zFract="0.24993191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94796"
                           xFract="0.63654201"
                           y3="2.88165"
                           yFract="0.64249117"
                           z3="5.67984"
                           zFract="0.24871206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19123"
                           xFract="0.27332793"
                           y3="1.3533"
                           yFract="0.30173106"
                           z3="7.65972"
                           zFract="0.35256968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5127"
                           xFract="0.28081898"
                           y3="3.58617"
                           yFract="0.79957058"
                           z3="7.67618"
                           zFract="0.34580351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82249"
                           xFract="0.7816327"
                           y3="1.35685"
                           yFract="0.30252256"
                           z3="7.82222"
                           zFract="0.35263303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08899"
                           xFract="0.78214373"
                           y3="3.55688"
                           yFract="0.7930401"
                           z3="8.00079"
                           zFract="0.35372374"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94466"
                           xFract="0.92476216"
                           y3="2.02151"
                           yFract="0.45071481"
                           z3="10.36822"
                           zFract="0.46832779"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46107"
                           xFract="0.43770617"
                           y3="2.08369"
                           yFract="0.46457843"
                           z3="8.48554"
                           zFract="0.38662278"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78883"
                           xFract="0.94588119"
                           y3="-0.18063"
                           yFract="-0.04027317"
                           z3="8.48906"
                           zFract="0.38673915"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7195"
                           xFract="0.43512216"
                           y3="4.29754"
                           yFract="0.95817726"
                           z3="8.64394"
                           zFract="0.38676269"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="1.05791"
                           xFract="0.1310893"
                           y3="0.66121"
                           yFract="0.14742303"
                           z3="5.35717"
                           zFract="0.24843147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32815"
                           xFract="0.13045642"
                           y3="2.87805"
                           yFract="0.64168852"
                           z3="5.51935"
                           zFract="0.24871053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64213"
                           xFract="0.63281764"
                           y3="0.64209"
                           yFract="0.14316005"
                           z3="5.54601"
                           zFract="0.24991033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94847"
                           xFract="0.63703377"
                           y3="2.87811"
                           yFract="0.64170189"
                           z3="5.68029"
                           zFract="0.24873772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1909"
                           xFract="0.27366618"
                           y3="1.34968"
                           yFract="0.30092394"
                           z3="7.66029"
                           zFract="0.35260355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51268"
                           xFract="0.28102391"
                           y3="3.58429"
                           yFract="0.79915142"
                           z3="7.67519"
                           zFract="0.34576002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82295"
                           xFract="0.7823769"
                           y3="1.35095"
                           yFract="0.3012071"
                           z3="7.82264"
                           zFract="0.35266136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08812"
                           xFract="0.78227429"
                           y3="3.55419"
                           yFract="0.79244034"
                           z3="8.00149"
                           zFract="0.35376374"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9447"
                           xFract="0.92532076"
                           y3="2.01655"
                           yFract="0.44960893"
                           z3="10.36936"
                           zFract="0.46838971"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46111"
                           xFract="0.43784829"
                           y3="2.08248"
                           yFract="0.46430865"
                           z3="8.48135"
                           zFract="0.38642713"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78904"
                           xFract="0.94671145"
                           y3="-0.18774"
                           yFract="-0.04185841"
                           z3="8.48841"
                           zFract="0.38671977"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71995"
                           xFract="0.43548459"
                           y3="4.29506"
                           yFract="0.95762432"
                           z3="8.64481"
                           zFract="0.38680655"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.0574"
                           xFract="0.13109399"
                           y3="0.66028"
                           yFract="0.14721568"
                           z3="5.35778"
                           zFract="0.24846325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32804"
                           xFract="0.13065284"
                           y3="2.87609"
                           yFract="0.64125152"
                           z3="5.52067"
                           zFract="0.24877635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64143"
                           xFract="0.63317654"
                           y3="0.63764"
                           yFract="0.14216788"
                           z3="5.54531"
                           zFract="0.24988678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94904"
                           xFract="0.63757711"
                           y3="2.87421"
                           yFract="0.64083235"
                           z3="5.68079"
                           zFract="0.24876616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19054"
                           xFract="0.27404083"
                           y3="1.34568"
                           yFract="0.30003211"
                           z3="7.66091"
                           zFract="0.35264051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51267"
                           xFract="0.28125076"
                           y3="3.58223"
                           yFract="0.79869212"
                           z3="7.6741"
                           zFract="0.3457121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82344"
                           xFract="0.78319353"
                           y3="1.34445"
                           yFract="0.29975787"
                           z3="7.82311"
                           zFract="0.35269296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08716"
                           xFract="0.78241855"
                           y3="3.55122"
                           yFract="0.79177815"
                           z3="8.00225"
                           zFract="0.35380731"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94474"
                           xFract="0.925936"
                           y3="2.01108"
                           yFract="0.44838934"
                           z3="10.37061"
                           zFract="0.46845767"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46116"
                           xFract="0.43800567"
                           y3="2.08115"
                           yFract="0.46401211"
                           z3="8.47674"
                           zFract="0.38621185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78926"
                           xFract="0.94762471"
                           y3="-0.19558"
                           yFract="-0.04360641"
                           z3="8.4877"
                           zFract="0.38669875"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72044"
                           xFract="0.43588252"
                           y3="4.29233"
                           yFract="0.95701564"
                           z3="8.64577"
                           zFract="0.38685496"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.05711"
                           xFract="0.13132557"
                           y3="0.65769"
                           yFract="0.14663822"
                           z3="5.35764"
                           zFract="0.24846181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32918"
                           xFract="0.13109313"
                           y3="2.87411"
                           yFract="0.64081006"
                           z3="5.52095"
                           zFract="0.24878957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64072"
                           xFract="0.63334469"
                           y3="0.63489"
                           yFract="0.14155474"
                           z3="5.54629"
                           zFract="0.24993962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94865"
                           xFract="0.63772939"
                           y3="2.87216"
                           yFract="0.64037529"
                           z3="5.68019"
                           zFract="0.24874242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19118"
                           xFract="0.27435781"
                           y3="1.34394"
                           yFract="0.29964416"
                           z3="7.66389"
                           zFract="0.35278207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51315"
                           xFract="0.28176782"
                           y3="3.57841"
                           yFract="0.79784041"
                           z3="7.67399"
                           zFract="0.34571191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82232"
                           xFract="0.78319802"
                           y3="1.34246"
                           yFract="0.29931418"
                           z3="7.82594"
                           zFract="0.35283295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08547"
                           xFract="0.7824139"
                           y3="3.54832"
                           yFract="0.79113156"
                           z3="8.00136"
                           zFract="0.35377506"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94395"
                           xFract="0.92626084"
                           y3="2.00678"
                           yFract="0.44743062"
                           z3="10.37087"
                           zFract="0.46847939"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46212"
                           xFract="0.43839673"
                           y3="2.0793"
                           yFract="0.46359964"
                           z3="8.47628"
                           zFract="0.38619048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78886"
                           xFract="0.94818931"
                           y3="-0.20136"
                           yFract="-0.04489512"
                           z3="8.48965"
                           zFract="0.3868015"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72167"
                           xFract="0.43656457"
                           y3="4.28833"
                           yFract="0.9561238"
                           z3="8.64742"
                           zFract="0.38693589"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.05692"
                           xFract="0.13147209"
                           y3="0.65604"
                           yFract="0.14627033"
                           z3="5.35755"
                           zFract="0.24846087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32991"
                           xFract="0.1313742"
                           y3="2.87285"
                           yFract="0.64052913"
                           z3="5.52112"
                           zFract="0.24879759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64027"
                           xFract="0.63345206"
                           y3="0.63314"
                           yFract="0.14116456"
                           z3="5.54691"
                           zFract="0.24997308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9484"
                           xFract="0.63782655"
                           y3="2.87085"
                           yFract="0.64008321"
                           z3="5.67981"
                           zFract="0.24872741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19158"
                           xFract="0.27455953"
                           y3="1.34282"
                           yFract="0.29939444"
                           z3="7.66578"
                           zFract="0.3528719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51346"
                           xFract="0.28209763"
                           y3="3.57598"
                           yFract="0.79729862"
                           z3="7.67392"
                           zFract="0.34571177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82161"
                           xFract="0.78320069"
                           y3="1.3412"
                           yFract="0.29903325"
                           z3="7.82774"
                           zFract="0.35292197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0844"
                           xFract="0.78241139"
                           y3="3.54648"
                           yFract="0.79072132"
                           z3="8.00079"
                           zFract="0.35375435"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94345"
                           xFract="0.92646737"
                           y3="2.00405"
                           yFract="0.44682194"
                           z3="10.37104"
                           zFract="0.46849341"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46272"
                           xFract="0.43864378"
                           y3="2.07812"
                           yFract="0.46333654"
                           z3="8.47599"
                           zFract="0.38617705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78861"
                           xFract="0.94854858"
                           y3="-0.20503"
                           yFract="-0.04571338"
                           z3="8.49089"
                           zFract="0.38686682"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72245"
                           xFract="0.43699857"
                           y3="4.28578"
                           yFract="0.95555526"
                           z3="8.64847"
                           zFract="0.38698741"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.05679"
                           xFract="0.13159911"
                           y3="0.65467"
                           yFract="0.14596488"
                           z3="5.35779"
                           zFract="0.24847485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33028"
                           xFract="0.13159123"
                           y3="2.87154"
                           yFract="0.64023705"
                           z3="5.52106"
                           zFract="0.24879588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64003"
                           xFract="0.63351894"
                           y3="0.63212"
                           yFract="0.14093714"
                           z3="5.54772"
                           zFract="0.25001367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9483"
                           xFract="0.63793827"
                           y3="2.86967"
                           yFract="0.63982012"
                           z3="5.67938"
                           zFract="0.2487094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19117"
                           xFract="0.27465241"
                           y3="1.34127"
                           yFract="0.29904885"
                           z3="7.66731"
                           zFract="0.35294781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51336"
                           xFract="0.28220491"
                           y3="3.57484"
                           yFract="0.79704445"
                           z3="7.6741"
                           zFract="0.34572245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82177"
                           xFract="0.78347596"
                           y3="1.3390"
                           yFract="0.29854274"
                           z3="7.82936"
                           zFract="0.35300156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08447"
                           xFract="0.78258708"
                           y3="3.54502"
                           yFract="0.7903958"
                           z3="8.00015"
                           zFract="0.35372641"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94292"
                           xFract="0.92663923"
                           y3="2.00158"
                           yFract="0.44627123"
                           z3="10.37122"
                           zFract="0.46850755"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46306"
                           xFract="0.43883279"
                           y3="2.07701"
                           yFract="0.46308906"
                           z3="8.47715"
                           zFract="0.38623261"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78831"
                           xFract="0.94877157"
                           y3="-0.20756"
                           yFract="-0.04627747"
                           z3="8.49172"
                           zFract="0.38691104"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7228"
                           xFract="0.43729836"
                           y3="4.28369"
                           yFract="0.95508927"
                           z3="8.64934"
                           zFract="0.38703091"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.05639"
                           xFract="0.13197825"
                           y3="0.65056"
                           yFract="0.14504852"
                           z3="5.35852"
                           zFract="0.24851729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33137"
                           xFract="0.13224065"
                           y3="2.86759"
                           yFract="0.63935636"
                           z3="5.52088"
                           zFract="0.24879084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63933"
                           xFract="0.63372346"
                           y3="0.62906"
                           yFract="0.14025489"
                           z3="5.55016"
                           zFract="0.25013584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94799"
                           xFract="0.63827261"
                           y3="2.86612"
                           yFract="0.63902861"
                           z3="5.67808"
                           zFract="0.24865493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18995"
                           xFract="0.2749341"
                           y3="1.33661"
                           yFract="0.29800986"
                           z3="7.6719"
                           zFract="0.35317553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51306"
                           xFract="0.28253008"
                           y3="3.57139"
                           yFract="0.79627524"
                           z3="7.67462"
                           zFract="0.3457536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82227"
                           xFract="0.78430342"
                           y3="1.33242"
                           yFract="0.29707566"
                           z3="7.83422"
                           zFract="0.35324026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08469"
                           xFract="0.78311606"
                           y3="3.54064"
                           yFract="0.78941924"
                           z3="7.99825"
                           zFract="0.35364351"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.94133"
                           xFract="0.92715259"
                           y3="1.99419"
                           yFract="0.44462356"
                           z3="10.37177"
                           zFract="0.46855041"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46408"
                           xFract="0.43939872"
                           y3="2.07369"
                           yFract="0.46234883"
                           z3="8.48061"
                           zFract="0.38639835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78742"
                           xFract="0.94944247"
                           y3="-0.21515"
                           yFract="-0.04796973"
                           z3="8.49423"
                           zFract="0.38704463"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72385"
                           xFract="0.43819882"
                           y3="4.27741"
                           yFract="0.95368909"
                           z3="8.65196"
                           zFract="0.3871619"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.05561"
                           xFract="0.13274038"
                           y3="0.64234"
                           yFract="0.14321579"
                           z3="5.35997"
                           zFract="0.24860164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33355"
                           xFract="0.1335395"
                           y3="2.85969"
                           yFract="0.63759498"
                           z3="5.52051"
                           zFract="0.2487803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63793"
                           xFract="0.6341325"
                           y3="0.62294"
                           yFract="0.13889038"
                           z3="5.55502"
                           zFract="0.25037925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94738"
                           xFract="0.63894433"
                           y3="2.85901"
                           yFract="0.63744337"
                           z3="5.67549"
                           zFract="0.24854644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1875"
                           xFract="0.27549555"
                           y3="1.32729"
                           yFract="0.29593188"
                           z3="7.68107"
                           zFract="0.35363053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51245"
                           xFract="0.28317625"
                           y3="3.56451"
                           yFract="0.79474128"
                           z3="7.67566"
                           zFract="0.34581588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82326"
                           xFract="0.78595528"
                           y3="1.31927"
                           yFract="0.29414375"
                           z3="7.84394"
                           zFract="0.35371766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08514"
                           xFract="0.78417819"
                           y3="3.53186"
                           yFract="0.78746165"
                           z3="7.99445"
                           zFract="0.3534777"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93816"
                           xFract="0.92818346"
                           y3="1.97939"
                           yFract="0.44132375"
                           z3="10.37286"
                           zFract="0.46863567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46612"
                           xFract="0.44053056"
                           y3="2.06705"
                           yFract="0.46086838"
                           z3="8.48755"
                           zFract="0.38673077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78564"
                           xFract="0.95078316"
                           y3="-0.23032"
                           yFract="-0.05135203"
                           z3="8.49924"
                           zFract="0.38731132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72593"
                           xFract="0.43999589"
                           y3="4.26485"
                           yFract="0.95088872"
                           z3="8.65719"
                           zFract="0.38742347"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.05604"
                           xFract="0.1323204"
                           y3="0.64687"
                           yFract="0.1442258"
                           z3="5.35917"
                           zFract="0.24855511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33235"
                           xFract="0.13282438"
                           y3="2.86404"
                           yFract="0.63856485"
                           z3="5.52071"
                           zFract="0.24878593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6387"
                           xFract="0.63390708"
                           y3="0.62631"
                           yFract="0.13964175"
                           z3="5.55234"
                           zFract="0.25024504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94772"
                           xFract="0.63857581"
                           y3="2.86292"
                           yFract="0.63831514"
                           z3="5.67692"
                           zFract="0.24860636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18885"
                           xFract="0.27518568"
                           y3="1.33243"
                           yFract="0.29707789"
                           z3="7.67602"
                           zFract="0.35337994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51279"
                           xFract="0.28282106"
                           y3="3.5683"
                           yFract="0.79558629"
                           z3="7.67509"
                           zFract="0.3457817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82272"
                           xFract="0.78504679"
                           y3="1.32651"
                           yFract="0.29575797"
                           z3="7.83859"
                           zFract="0.35345487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08489"
                           xFract="0.78359343"
                           y3="3.53669"
                           yFract="0.78853855"
                           z3="7.99654"
                           zFract="0.3535689"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9399"
                           xFract="0.92761469"
                           y3="1.98754"
                           yFract="0.44314087"
                           z3="10.37226"
                           zFract="0.46858875"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4650"
                           xFract="0.43990755"
                           y3="2.07071"
                           yFract="0.46168441"
                           z3="8.48373"
                           zFract="0.38654778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78663"
                           xFract="0.95004607"
                           y3="-0.22196"
                           yFract="-0.04948809"
                           z3="8.49648"
                           zFract="0.38716437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72478"
                           xFract="0.43900612"
                           y3="4.27176"
                           yFract="0.95242937"
                           z3="8.65431"
                           zFract="0.38727945"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.05593"
                           xFract="0.13237799"
                           y3="0.64616"
                           yFract="0.14406749"
                           z3="5.36026"
                           zFract="0.24860801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33115"
                           xFract="0.13284228"
                           y3="2.86179"
                           yFract="0.6380632"
                           z3="5.52059"
                           zFract="0.24878749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63905"
                           xFract="0.63407471"
                           y3="0.62541"
                           yFract="0.13944109"
                           z3="5.55348"
                           zFract="0.25029928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94814"
                           xFract="0.63891467"
                           y3="2.8606"
                           yFract="0.63779787"
                           z3="5.67817"
                           zFract="0.24866796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18948"
                           xFract="0.27568176"
                           y3="1.32906"
                           yFract="0.29632652"
                           z3="7.67783"
                           zFract="0.35346909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51333"
                           xFract="0.28328308"
                           y3="3.56508"
                           yFract="0.79486836"
                           z3="7.67613"
                           zFract="0.34583455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82254"
                           xFract="0.78533296"
                           y3="1.32362"
                           yFract="0.29511362"
                           z3="7.83989"
                           zFract="0.35352151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08576"
                           xFract="0.78408148"
                           y3="3.53381"
                           yFract="0.78789642"
                           z3="7.99517"
                           zFract="0.3535066"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93928"
                           xFract="0.92791909"
                           y3="1.98372"
                           yFract="0.44228917"
                           z3="10.37398"
                           zFract="0.46867801"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4644"
                           xFract="0.44000479"
                           y3="2.06879"
                           yFract="0.46125633"
                           z3="8.48653"
                           zFract="0.38668474"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78599"
                           xFract="0.9502"
                           y3="-0.22446"
                           yFract="-0.05004548"
                           z3="8.49727"
                           zFract="0.38720764"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72457"
                           xFract="0.43927538"
                           y3="4.26897"
                           yFract="0.95180731"
                           z3="8.65467"
                           zFract="0.38730169"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.05574"
                           xFract="0.13248009"
                           y3="0.64491"
                           yFract="0.14378879"
                           z3="5.3622"
                           zFract="0.24870211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32902"
                           xFract="0.13287474"
                           y3="2.85779"
                           yFract="0.63717136"
                           z3="5.52039"
                           zFract="0.24879089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63966"
                           xFract="0.63437145"
                           y3="0.6238"
                           yFract="0.13908212"
                           z3="5.55552"
                           zFract="0.2503964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94889"
                           xFract="0.63951947"
                           y3="2.85646"
                           yFract="0.63687482"
                           z3="5.68039"
                           zFract="0.24877738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19061"
                           xFract="0.27656659"
                           y3="1.32306"
                           yFract="0.29498876"
                           z3="7.68106"
                           zFract="0.35362815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5143"
                           xFract="0.28410811"
                           y3="3.55934"
                           yFract="0.79358858"
                           z3="7.6780"
                           zFract="0.34592951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82222"
                           xFract="0.78584307"
                           y3="1.31847"
                           yFract="0.29396538"
                           z3="7.84222"
                           zFract="0.3536409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0873"
                           xFract="0.78495118"
                           y3="3.52866"
                           yFract="0.78674818"
                           z3="7.99273"
                           zFract="0.35339572"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93815"
                           xFract="0.92845696"
                           y3="1.97691"
                           yFract="0.44077082"
                           z3="10.37706"
                           zFract="0.46883787"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46334"
                           xFract="0.4401808"
                           y3="2.06536"
                           yFract="0.46049158"
                           z3="8.49151"
                           zFract="0.38692833"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78486"
                           xFract="0.95047687"
                           y3="-0.22892"
                           yFract="-0.05103988"
                           z3="8.49868"
                           zFract="0.38728483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72418"
                           xFract="0.43975419"
                           y3="4.26398"
                           yFract="0.95069474"
                           z3="8.6553"
                           zFract="0.38734086"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.05618"
                           xFract="0.13275951"
                           y3="0.64316"
                           yFract="0.14339862"
                           z3="5.36342"
                           zFract="0.24876129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32932"
                           xFract="0.13293496"
                           y3="2.85777"
                           yFract="0.6371669"
                           z3="5.52131"
                           zFract="0.24883343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64005"
                           xFract="0.63451237"
                           y3="0.62321"
                           yFract="0.13895057"
                           z3="5.55498"
                           zFract="0.25037079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94808"
                           xFract="0.6393973"
                           y3="2.85615"
                           yFract="0.6368057"
                           z3="5.68169"
                           zFract="0.24884153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19178"
                           xFract="0.2770027"
                           y3="1.32117"
                           yFract="0.29456737"
                           z3="7.68126"
                           zFract="0.35363736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51348"
                           xFract="0.28433607"
                           y3="3.55586"
                           yFract="0.79281268"
                           z3="7.67901"
                           zFract="0.34598531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82168"
                           xFract="0.78583085"
                           y3="1.31764"
                           yFract="0.29378032"
                           z3="7.84271"
                           zFract="0.35366694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08751"
                           xFract="0.7852972"
                           y3="3.52591"
                           yFract="0.78613504"
                           z3="7.99308"
                           zFract="0.35341621"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93796"
                           xFract="0.92869788"
                           y3="1.97441"
                           yFract="0.44021342"
                           z3="10.3784"
                           zFract="0.46890577"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46253"
                           xFract="0.44031741"
                           y3="2.06272"
                           yFract="0.45990297"
                           z3="8.49406"
                           zFract="0.38705531"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78467"
                           xFract="0.95058341"
                           y3="-0.23021"
                           yFract="-0.0513275"
                           z3="8.49835"
                           zFract="0.38727197"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72481"
                           xFract="0.44021583"
                           y3="4.26092"
                           yFract="0.95001249"
                           z3="8.6547"
                           zFract="0.38731586"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.05681"
                           xFract="0.1331523"
                           y3="0.64072"
                           yFract="0.14285459"
                           z3="5.36512"
                           zFract="0.2488437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32975"
                           xFract="0.13302142"
                           y3="2.85774"
                           yFract="0.63716021"
                           z3="5.52259"
                           zFract="0.24889259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6406"
                           xFract="0.63471199"
                           y3="0.62237"
                           yFract="0.13876329"
                           z3="5.55422"
                           zFract="0.25033478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94694"
                           xFract="0.63922466"
                           y3="2.85572"
                           yFract="0.63670983"
                           z3="5.68351"
                           zFract="0.24893135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19343"
                           xFract="0.27761489"
                           y3="1.31853"
                           yFract="0.29397876"
                           z3="7.68154"
                           zFract="0.35365021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51234"
                           xFract="0.28465655"
                           y3="3.55099"
                           yFract="0.79172687"
                           z3="7.68041"
                           zFract="0.34606274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82094"
                           xFract="0.78581773"
                           y3="1.31647"
                           yFract="0.29351946"
                           z3="7.84339"
                           zFract="0.3537031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0878"
                           xFract="0.78578196"
                           y3="3.52205"
                           yFract="0.78527442"
                           z3="7.99357"
                           zFract="0.35344492"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9377"
                           xFract="0.92903633"
                           y3="1.97091"
                           yFract="0.43943306"
                           z3="10.38028"
                           zFract="0.46900101"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4614"
                           xFract="0.44050877"
                           y3="2.05903"
                           yFract="0.45908025"
                           z3="8.49762"
                           zFract="0.38723258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78439"
                           xFract="0.95072919"
                           y3="-0.23201"
                           yFract="-0.05172883"
                           z3="8.4979"
                           zFract="0.38725457"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7257"
                           xFract="0.44086324"
                           y3="4.25664"
                           yFract="0.94905822"
                           z3="8.65386"
                           zFract="0.38728083"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.05728"
                           xFract="0.13333979"
                           y3="0.63985"
                           yFract="0.14266062"
                           z3="5.36613"
                           zFract="0.24889142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32986"
                           xFract="0.13306157"
                           y3="2.85757"
                           yFract="0.63712231"
                           z3="5.52293"
                           zFract="0.24890859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64107"
                           xFract="0.63485284"
                           y3="0.62192"
                           yFract="0.13866296"
                           z3="5.55331"
                           zFract="0.25029127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94682"
                           xFract="0.63923256"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.68386"
                           zFract="0.24894866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19307"
                           xFract="0.27787071"
                           y3="1.3156"
                           yFract="0.29332549"
                           z3="7.68116"
                           zFract="0.35363822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51165"
                           xFract="0.28466976"
                           y3="3.54967"
                           yFract="0.79143256"
                           z3="7.68197"
                           zFract="0.34614049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82126"
                           xFract="0.78607396"
                           y3="1.31472"
                           yFract="0.29312928"
                           z3="7.84382"
                           zFract="0.35372537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08781"
                           xFract="0.78603046"
                           y3="3.51983"
                           yFract="0.78477945"
                           z3="7.99455"
                           zFract="0.35349481"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93791"
                           xFract="0.92934015"
                           y3="1.96854"
                           yFract="0.43890464"
                           z3="10.3811"
                           zFract="0.46904302"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46081"
                           xFract="0.44074233"
                           y3="2.0559"
                           yFract="0.45838238"
                           z3="8.50047"
                           zFract="0.38737389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78434"
                           xFract="0.95082725"
                           y3="-0.23298"
                           yFract="-0.0519451"
                           z3="8.49722"
                           zFract="0.38722427"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72615"
                           xFract="0.44125344"
                           y3="4.25391"
                           yFract="0.94844954"
                           z3="8.6528"
                           zFract="0.38723411"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.05748"
                           xFract="0.13341733"
                           y3="0.6395"
                           yFract="0.14258258"
                           z3="5.36654"
                           zFract="0.24891076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32991"
                           xFract="0.13307901"
                           y3="2.8575"
                           yFract="0.6371067"
                           z3="5.52307"
                           zFract="0.24891516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64127"
                           xFract="0.63491149"
                           y3="0.62174"
                           yFract="0.13862282"
                           z3="5.55294"
                           zFract="0.25027354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94677"
                           xFract="0.63923511"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.6840"
                           zFract="0.24895559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19293"
                           xFract="0.27797803"
                           y3="1.31439"
                           yFract="0.2930557"
                           z3="7.6810"
                           zFract="0.3536331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51136"
                           xFract="0.28467366"
                           y3="3.54913"
                           yFract="0.79131216"
                           z3="7.68261"
                           zFract="0.3461724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82139"
                           xFract="0.78617905"
                           y3="1.3140"
                           yFract="0.29296875"
                           z3="7.8440"
                           zFract="0.35373468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08781"
                           xFract="0.78613152"
                           y3="3.51892"
                           yFract="0.78457656"
                           z3="7.99496"
                           zFract="0.35351566"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9380"
                           xFract="0.92946639"
                           y3="1.96756"
                           yFract="0.43868614"
                           z3="10.38144"
                           zFract="0.46906043"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46057"
                           xFract="0.4408392"
                           y3="2.05461"
                           yFract="0.45809477"
                           z3="8.50165"
                           zFract="0.38743237"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78431"
                           xFract="0.95086588"
                           y3="-0.23338"
                           yFract="-0.05203428"
                           z3="8.49694"
                           zFract="0.38721183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72633"
                           xFract="0.44141374"
                           y3="4.25278"
                           yFract="0.9481976"
                           z3="8.65236"
                           zFract="0.38721474"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.0575"
                           xFract="0.1333279"
                           y3="0.64034"
                           yFract="0.14276987"
                           z3="5.3662"
                           zFract="0.24889326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32974"
                           xFract="0.13309945"
                           y3="2.85702"
                           yFract="0.63699968"
                           z3="5.52265"
                           zFract="0.24889665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64148"
                           xFract="0.63494987"
                           y3="0.62176"
                           yFract="0.13862728"
                           z3="5.55282"
                           zFract="0.25026725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94749"
                           xFract="0.63940207"
                           y3="2.85508"
                           yFract="0.63656714"
                           z3="5.68331"
                           zFract="0.2489214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19245"
                           xFract="0.27791521"
                           y3="1.31412"
                           yFract="0.29299551"
                           z3="7.68078"
                           zFract="0.35362456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5116"
                           xFract="0.28474227"
                           y3="3.54893"
                           yFract="0.79126757"
                           z3="7.68298"
                           zFract="0.34618949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82119"
                           xFract="0.78617037"
                           y3="1.31373"
                           yFract="0.29290855"
                           z3="7.84394"
                           zFract="0.35373288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08788"
                           xFract="0.78617948"
                           y3="3.51861"
                           yFract="0.78450744"
                           z3="7.99514"
                           zFract="0.35352446"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.9382"
                           xFract="0.92954171"
                           y3="1.96723"
                           yFract="0.43861257"
                           z3="10.38111"
                           zFract="0.46904485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46066"
                           xFract="0.44096433"
                           y3="2.05364"
                           yFract="0.4578785"
                           z3="8.50145"
                           zFract="0.3874243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78418"
                           xFract="0.95087073"
                           y3="-0.23365"
                           yFract="-0.05209448"
                           z3="8.49717"
                           zFract="0.3872235"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72607"
                           xFract="0.44138013"
                           y3="4.25263"
                           yFract="0.94816415"
                           z3="8.65249"
                           zFract="0.38722187"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 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="20">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 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="20">-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 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="20">-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 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">-32.46763142</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.42548015</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.45358100</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0972</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4216850E-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="1.0575"
                        xFract="0.1333279"
                        y3="0.64034"
                        yFract="0.14276987"
                        z3="5.3662"
                        zFract="0.24889326"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.32974"
                        xFract="0.13309945"
                        y3="2.85702"
                        yFract="0.63699968"
                        z3="5.52265"
                        zFract="0.24889665"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64148"
                        xFract="0.63494987"
                        y3="0.62176"
                        yFract="0.13862728"
                        z3="5.55282"
                        zFract="0.25026725"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94749"
                        xFract="0.63940207"
                        y3="2.85508"
                        yFract="0.63656714"
                        z3="5.68331"
                        zFract="0.2489214"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19245"
                        xFract="0.27791521"
                        y3="1.31412"
                        yFract="0.29299551"
                        z3="7.68078"
                        zFract="0.35362456"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5116"
                        xFract="0.28474227"
                        y3="3.54893"
                        yFract="0.79126757"
                        z3="7.68298"
                        zFract="0.34618949"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82119"
                        xFract="0.78617037"
                        y3="1.31373"
                        yFract="0.29290855"
                        z3="7.84394"
                        zFract="0.35373288"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08788"
                        xFract="0.78617948"
                        y3="3.51861"
                        yFract="0.78450744"
                        z3="7.99514"
                        zFract="0.35352446"/>
                  <atom elementType="I"
                        id="a17"
                        x3="5.9382"
                        xFract="0.92954171"
                        y3="1.96723"
                        yFract="0.43861257"
                        z3="10.38111"
                        zFract="0.46904485"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46066"
                        xFract="0.44096433"
                        y3="2.05364"
                        yFract="0.4578785"
                        z3="8.50145"
                        zFract="0.3874243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78418"
                        xFract="0.95087073"
                        y3="-0.23365"
                        yFract="-0.05209448"
                        z3="8.49717"
                        zFract="0.3872235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72607"
                        xFract="0.44138013"
                        y3="4.25263"
                        yFract="0.94816415"
                        z3="8.65249"
                        zFract="0.38722187"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
