<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-26T14:58:55.000</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="1.0631034"
                        xFract="0.13746479"
                        y3="0.61284559"
                        yFract="0.13663973"
                        z3="5.40674257"
                        zFract="0.25083458"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36289614"
                        xFract="0.13971589"
                        y3="2.85516164"
                        yFract="0.63658534"
                        z3="5.48145822"
                        zFract="0.24686191"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63883838"
                        xFract="0.6331334"
                        y3="0.6335171"
                        yFract="0.14124864"
                        z3="5.53552158"
                        zFract="0.24943962"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91506284"
                        xFract="0.63282136"
                        y3="2.85788563"
                        yFract="0.63719268"
                        z3="5.69173803"
                        zFract="0.24940766"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24544733"
                        xFract="0.29215282"
                        y3="1.27817905"
                        yFract="0.28498213"
                        z3="7.62232168"
                        zFract="0.35077538"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52740761"
                        xFract="0.2913562"
                        y3="3.51689521"
                        yFract="0.78412511"
                        z3="7.78333802"
                        zFract="0.35092922"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78533248"
                        xFract="0.78106543"
                        y3="1.29727656"
                        yFract="0.2892401"
                        z3="7.845399"
                        zFract="0.35393262"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09250811"
                        xFract="0.78472828"
                        y3="3.53973286"
                        yFract="0.78921698"
                        z3="7.81640659"
                        zFract="0.34504862"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36998597"
                        xFract="0.43237698"
                        y3="1.97312139"
                        yFract="0.43992611"
                        z3="10.14215057"
                        zFract="0.46517878"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.67782825"
                        xFract="0.82072225"
                        y3="4.23452738"
                        yFract="0.944128"
                        z3="10.02718575"
                        zFract="0.44643662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.32439497"
                        xFract="0.94695921"
                        y3="4.22339109"
                        yFract="0.94164506"
                        z3="10.18264452"
                        zFract="0.45191936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06310336"
                        xFract="0.13746479"
                        y3="0.61284557"
                        yFract="0.13663973"
                        z3="5.4067425"
                        zFract="0.25083458"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36289611"
                        xFract="0.13971589"
                        y3="2.85516165"
                        yFract="0.63658534"
                        z3="5.48145813"
                        zFract="0.24686191"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63883835"
                        xFract="0.63313339"
                        y3="0.6335171"
                        yFract="0.14124864"
                        z3="5.53552147"
                        zFract="0.24943962"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91506287"
                        xFract="0.63282136"
                        y3="2.85788565"
                        yFract="0.63719268"
                        z3="5.69173795"
                        zFract="0.24940766"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24544732"
                        xFract="0.29215282"
                        y3="1.27817905"
                        yFract="0.28498213"
                        z3="7.62232168"
                        zFract="0.35077538"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52740761"
                        xFract="0.2913562"
                        y3="3.5168952"
                        yFract="0.78412511"
                        z3="7.783338"
                        zFract="0.35092922"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78533247"
                        xFract="0.78106543"
                        y3="1.29727654"
                        yFract="0.2892401"
                        z3="7.84539895"
                        zFract="0.35393262"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09250812"
                        xFract="0.78472828"
                        y3="3.53973285"
                        yFract="0.78921698"
                        z3="7.81640651"
                        zFract="0.34504862"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36998596"
                        xFract="0.43237698"
                        y3="1.9731214"
                        yFract="0.43992611"
                        z3="10.14215057"
                        zFract="0.46517878"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.67782827"
                        xFract="0.82072225"
                        y3="4.2345274"
                        yFract="0.94412801"
                        z3="10.0271858"
                        zFract="0.44643662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.32439498"
                        xFract="0.94695921"
                        y3="4.22339109"
                        yFract="0.94164506"
                        z3="10.18264441"
                        zFract="0.45191936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">185.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     <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>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.0631"
                           xFract="0.13746364"
                           y3="0.61285"
                           yFract="0.13664071"
                           z3="5.40674"
                           zFract="0.25083446"/>
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                           id="a10"
                           x3="2.3629"
                           xFract="0.13971682"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.48146"
                           zFract="0.24686199"/>
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                           x3="3.63884"
                           xFract="0.63313339"
                           y3="0.63352"
                           yFract="0.14124929"
                           z3="5.53552"
                           zFract="0.24943954"/>
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                           x3="4.91506"
                           xFract="0.63282033"
                           y3="2.85789"
                           yFract="0.63719365"
                           z3="5.69174"
                           zFract="0.24940775"/>
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                           x3="2.24545"
                           xFract="0.29215323"
                           y3="1.27818"
                           yFract="0.28498234"
                           z3="7.62232"
                           zFract="0.35077529"/>
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                           x3="3.52741"
                           xFract="0.29135613"
                           y3="3.5169"
                           yFract="0.78412618"
                           z3="7.78334"
                           zFract="0.3509293"/>
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                           id="a15"
                           x3="4.78533"
                           xFract="0.78106457"
                           y3="1.29728"
                           yFract="0.28924087"
                           z3="7.8454"
                           zFract="0.35393267"/>
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                           id="a16"
                           x3="6.09251"
                           xFract="0.78472896"
                           y3="3.53973"
                           yFract="0.78921634"
                           z3="7.81641"
                           zFract="0.34504878"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36999"
                           xFract="0.43237791"
                           y3="1.97312"
                           yFract="0.4399258"
                           z3="10.14215"
                           zFract="0.46517874"/>
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                           id="a18"
                           x3="6.67783"
                           xFract="0.8207223"
                           y3="4.23453"
                           yFract="0.94412859"
                           z3="10.02719"
                           zFract="0.44643681"/>
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                           id="a19"
                           x3="7.32439"
                           xFract="0.94695837"
                           y3="4.22339"
                           yFract="0.94164482"
                           z3="10.18264"
                           zFract="0.45191916"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61329"
                           yFract="0.13673882"
                           z3="5.40981"
                           zFract="0.25098203"/>
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                           yFract="0.63667416"
                           z3="5.48465"
                           zFract="0.24701493"/>
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                           y3="0.6330"
                           yFract="0.14113335"
                           z3="5.53579"
                           zFract="0.24945034"/>
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                           xFract="0.63307536"
                           y3="2.85723"
                           yFract="0.6370465"
                           z3="5.6919"
                           zFract="0.24941369"/>
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                           x3="2.24342"
                           xFract="0.2916486"
                           y3="1.27919"
                           yFract="0.28520753"
                           z3="7.62225"
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                           y3="3.51775"
                           yFract="0.78431569"
                           z3="7.7821"
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                           yFract="0.28938802"
                           z3="7.84183"
                           zFract="0.35375542"/>
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                           y3="3.53815"
                           yFract="0.78886407"
                           z3="7.81494"
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                           y3="1.98256"
                           yFract="0.44203054"
                           z3="10.13946"
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06147"
                           xFract="0.1370841"
                           y3="0.61343"
                           yFract="0.13677003"
                           z3="5.4108"
                           zFract="0.25102962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36143"
                           xFract="0.13937487"
                           y3="2.85568"
                           yFract="0.63670091"
                           z3="5.48569"
                           zFract="0.2470648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64012"
                           xFract="0.63345638"
                           y3="0.63284"
                           yFract="0.14109767"
                           z3="5.53587"
                           zFract="0.24945348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9163"
                           xFract="0.63315668"
                           y3="2.85702"
                           yFract="0.63699968"
                           z3="5.69195"
                           zFract="0.24941553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24276"
                           xFract="0.29148435"
                           y3="1.27952"
                           yFract="0.28528111"
                           z3="7.62223"
                           zFract="0.35077657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52687"
                           xFract="0.29112734"
                           y3="3.51802"
                           yFract="0.78437589"
                           z3="7.78169"
                           zFract="0.35085119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78892"
                           xFract="0.78166199"
                           y3="1.29815"
                           yFract="0.28943484"
                           z3="7.84067"
                           zFract="0.35369784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09406"
                           xFract="0.78526074"
                           y3="3.53764"
                           yFract="0.78875036"
                           z3="7.81446"
                           zFract="0.34495586"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36822"
                           xFract="0.43064522"
                           y3="1.98564"
                           yFract="0.44271725"
                           z3="10.13859"
                           zFract="0.46499509"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.64082"
                           xFract="0.81428687"
                           y3="4.22805"
                           yFract="0.94268381"
                           z3="10.01935"
                           zFract="0.44618477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36184"
                           xFract="0.95497154"
                           y3="4.21643"
                           yFract="0.94009302"
                           z3="10.19277"
                           zFract="0.45230035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06016"
                           xFract="0.13678086"
                           y3="0.61388"
                           yFract="0.13687036"
                           z3="5.41415"
                           zFract="0.2511906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36031"
                           xFract="0.13911503"
                           y3="2.85607"
                           yFract="0.63678787"
                           z3="5.48913"
                           zFract="0.24722958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64112"
                           xFract="0.63370968"
                           y3="0.6323"
                           yFract="0.14097728"
                           z3="5.53614"
                           zFract="0.24946423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91727"
                           xFract="0.63341751"
                           y3="2.85636"
                           yFract="0.63685253"
                           z3="5.69206"
                           zFract="0.24941902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24062"
                           xFract="0.29094624"
                           y3="1.28064"
                           yFract="0.28553082"
                           z3="7.62218"
                           zFract="0.35077852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5265"
                           xFract="0.29094919"
                           y3="3.51898"
                           yFract="0.78458993"
                           z3="7.78035"
                           zFract="0.35078747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7918"
                           xFract="0.78214992"
                           y3="1.29877"
                           yFract="0.28957308"
                           z3="7.83682"
                           zFract="0.35350697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09536"
                           xFract="0.78568422"
                           y3="3.53609"
                           yFract="0.78840477"
                           z3="7.81325"
                           zFract="0.34489764"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36747"
                           xFract="0.42935406"
                           y3="1.99596"
                           yFract="0.44501819"
                           z3="10.13555"
                           zFract="0.46483668"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.6409"
                           xFract="0.8149465"
                           y3="4.22225"
                           yFract="0.94139064"
                           z3="10.01996"
                           zFract="0.44622299"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3613"
                           xFract="0.9554691"
                           y3="4.21101"
                           yFract="0.93888458"
                           z3="10.19344"
                           zFract="0.45234255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05625"
                           xFract="0.13587501"
                           y3="0.61523"
                           yFract="0.13717136"
                           z3="5.42419"
                           zFract="0.25167301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35695"
                           xFract="0.13833439"
                           y3="2.85725"
                           yFract="0.63705096"
                           z3="5.49945"
                           zFract="0.24772388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64412"
                           xFract="0.63446959"
                           y3="0.63068"
                           yFract="0.14061608"
                           z3="5.53695"
                           zFract="0.24949647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92017"
                           xFract="0.63419918"
                           y3="2.85437"
                           yFract="0.63640884"
                           z3="5.69236"
                           zFract="0.24942812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23421"
                           xFract="0.28933383"
                           y3="1.2840"
                           yFract="0.28627997"
                           z3="7.62201"
                           zFract="0.35078339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52541"
                           xFract="0.2904186"
                           y3="3.52186"
                           yFract="0.78523206"
                           z3="7.77633"
                           zFract="0.35059627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80046"
                           xFract="0.78361869"
                           y3="1.30062"
                           yFract="0.28998555"
                           z3="7.82527"
                           zFract="0.35293431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09925"
                           xFract="0.78695049"
                           y3="3.53146"
                           yFract="0.78737247"
                           z3="7.80963"
                           zFract="0.34472347"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36524"
                           xFract="0.42548445"
                           y3="2.02692"
                           yFract="0.45192102"
                           z3="10.12645"
                           zFract="0.46436235"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.64115"
                           xFract="0.81692731"
                           y3="4.20485"
                           yFract="0.93751115"
                           z3="10.02182"
                           zFract="0.44633903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35968"
                           xFract="0.95695955"
                           y3="4.19477"
                           yFract="0.93526372"
                           z3="10.19543"
                           zFract="0.45246818"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04842"
                           xFract="0.13406249"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.44427"
                           zFract="0.25263788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35023"
                           xFract="0.13677533"
                           y3="2.85959"
                           yFract="0.63757268"
                           z3="5.52008"
                           zFract="0.24871206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63598442"
                           y3="0.62745"
                           yFract="0.13989592"
                           z3="5.53856"
                           zFract="0.24956052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92598"
                           xFract="0.63576222"
                           y3="2.85041"
                           yFract="0.63552592"
                           z3="5.69297"
                           zFract="0.24944673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2214"
                           xFract="0.28611095"
                           y3="1.29072"
                           yFract="0.28777825"
                           z3="7.62169"
                           zFract="0.35079404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52322"
                           xFract="0.28935438"
                           y3="3.52763"
                           yFract="0.78651853"
                           z3="7.76828"
                           zFract="0.3502134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81777"
                           xFract="0.78655539"
                           y3="1.30431"
                           yFract="0.29080827"
                           z3="7.80216"
                           zFract="0.35178857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10704"
                           xFract="0.78948718"
                           y3="3.52218"
                           yFract="0.7853034"
                           z3="7.80238"
                           zFract="0.34437466"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36076"
                           xFract="0.41774137"
                           y3="2.08884"
                           yFract="0.46572667"
                           z3="10.10825"
                           zFract="0.46341374"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.64164"
                           xFract="0.8208859"
                           y3="4.17006"
                           yFract="0.92975439"
                           z3="10.02552"
                           zFract="0.44657017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35644"
                           xFract="0.95994047"
                           y3="4.16229"
                           yFract="0.92802199"
                           z3="10.19943"
                           zFract="0.45272037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04642"
                           xFract="0.13360031"
                           y3="0.6186"
                           yFract="0.13792273"
                           z3="5.44939"
                           zFract="0.25288392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34852"
                           xFract="0.1363781"
                           y3="2.86019"
                           yFract="0.63770646"
                           z3="5.52535"
                           zFract="0.24896447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65163"
                           xFract="0.63637129"
                           y3="0.62663"
                           yFract="0.1397131"
                           z3="5.53897"
                           zFract="0.2495768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92746"
                           xFract="0.63616163"
                           y3="2.84939"
                           yFract="0.6352985"
                           z3="5.69313"
                           zFract="0.24945171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21813"
                           xFract="0.28528884"
                           y3="1.29243"
                           yFract="0.28815951"
                           z3="7.62161"
                           zFract="0.35079685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52266"
                           xFract="0.28908286"
                           y3="3.5291"
                           yFract="0.78684628"
                           z3="7.76623"
                           zFract="0.3501159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82219"
                           xFract="0.7873044"
                           y3="1.30526"
                           yFract="0.29102008"
                           z3="7.79625"
                           zFract="0.35149558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10903"
                           xFract="0.79013512"
                           y3="3.51981"
                           yFract="0.78477499"
                           z3="7.80053"
                           zFract="0.34428564"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35962"
                           xFract="0.41576508"
                           y3="2.10465"
                           yFract="0.46925166"
                           z3="10.10361"
                           zFract="0.46317185"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.64177"
                           xFract="0.82189726"
                           y3="4.16118"
                           yFract="0.92777451"
                           z3="10.02647"
                           zFract="0.44662942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35562"
                           xFract="0.96070264"
                           y3="4.1540"
                           yFract="0.92617366"
                           z3="10.20045"
                           zFract="0.45278467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04721"
                           xFract="0.13381745"
                           y3="0.61802"
                           yFract="0.13779341"
                           z3="5.45174"
                           zFract="0.25299341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34978"
                           xFract="0.13673831"
                           y3="2.85914"
                           yFract="0.63747235"
                           z3="5.52756"
                           zFract="0.24906679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65055"
                           xFract="0.63615361"
                           y3="0.62671"
                           yFract="0.13973093"
                           z3="5.53862"
                           zFract="0.24956328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92722"
                           xFract="0.63601972"
                           y3="2.85025"
                           yFract="0.63549024"
                           z3="5.68996"
                           zFract="0.2493015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21938"
                           xFract="0.28541944"
                           y3="1.29343"
                           yFract="0.28838247"
                           z3="7.6234"
                           zFract="0.35087597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52541"
                           xFract="0.28947346"
                           y3="3.53037"
                           yFract="0.78712944"
                           z3="7.76294"
                           zFract="0.34995072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82277"
                           xFract="0.78730436"
                           y3="1.30627"
                           yFract="0.29124527"
                           z3="7.78956"
                           zFract="0.35117679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10919"
                           xFract="0.78993837"
                           y3="3.52186"
                           yFract="0.78523206"
                           z3="7.80101"
                           zFract="0.34430439"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37596"
                           xFract="0.41800115"
                           y3="2.11296"
                           yFract="0.47110445"
                           z3="10.09107"
                           zFract="0.46251957"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.63449"
                           xFract="0.82127726"
                           y3="4.15409"
                           yFract="0.92619373"
                           z3="10.02986"
                           zFract="0.4468221"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34166"
                           xFract="0.95865348"
                           y3="4.14815"
                           yFract="0.92486935"
                           z3="10.20348"
                           zFract="0.45297759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04957"
                           xFract="0.13447029"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.45879"
                           zFract="0.25332196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35358"
                           xFract="0.1378217"
                           y3="2.8560"
                           yFract="0.63677226"
                           z3="5.53417"
                           zFract="0.24937273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64731"
                           xFract="0.63550057"
                           y3="0.62695"
                           yFract="0.13978444"
                           z3="5.53757"
                           zFract="0.24952272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92651"
                           xFract="0.63559481"
                           y3="2.85284"
                           yFract="0.63606771"
                           z3="5.68046"
                           zFract="0.2488513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22314"
                           xFract="0.28581651"
                           y3="1.2964"
                           yFract="0.28904466"
                           z3="7.62878"
                           zFract="0.35111382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53366"
                           xFract="0.29064528"
                           y3="3.53418"
                           yFract="0.78797892"
                           z3="7.75306"
                           zFract="0.34945471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8245"
                           xFract="0.78730119"
                           y3="1.30931"
                           yFract="0.29192307"
                           z3="7.76949"
                           zFract="0.35022043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10969"
                           xFract="0.78935312"
                           y3="3.5280"
                           yFract="0.78660103"
                           z3="7.80246"
                           zFract="0.34436106"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4250"
                           xFract="0.424711"
                           y3="2.13791"
                           yFract="0.47666729"
                           z3="10.05344"
                           zFract="0.46056215"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.61263"
                           xFract="0.81941449"
                           y3="4.13281"
                           yFract="0.92144915"
                           z3="10.04002"
                           zFract="0.44739976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29978"
                           xFract="0.95250489"
                           y3="4.13061"
                           yFract="0.92095864"
                           z3="10.21259"
                           zFract="0.45355726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0543"
                           xFract="0.13577567"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.47289"
                           zFract="0.253979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36117"
                           xFract="0.13998765"
                           y3="2.84971"
                           yFract="0.63536985"
                           z3="5.5474"
                           zFract="0.24998512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64083"
                           xFract="0.63419226"
                           y3="0.62745"
                           yFract="0.13989592"
                           z3="5.53548"
                           zFract="0.24944205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92509"
                           xFract="0.63474609"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.66146"
                           zFract="0.24795092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23066"
                           xFract="0.28661063"
                           y3="1.30234"
                           yFract="0.29036904"
                           z3="7.63953"
                           zFract="0.35158906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55016"
                           xFract="0.29298781"
                           y3="3.54181"
                           yFract="0.7896801"
                           z3="7.73331"
                           zFract="0.34846316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82797"
                           xFract="0.78729678"
                           y3="1.31539"
                           yFract="0.29327866"
                           z3="7.72935"
                           zFract="0.34830767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11069"
                           xFract="0.7881826"
                           y3="3.54028"
                           yFract="0.78933897"
                           z3="7.80536"
                           zFract="0.3444744"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52308"
                           xFract="0.43813071"
                           y3="2.18781"
                           yFract="0.48779297"
                           z3="9.97818"
                           zFract="0.45664733"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.56893"
                           xFract="0.81569171"
                           y3="4.09026"
                           yFract="0.91196222"
                           z3="10.06035"
                           zFract="0.44855547"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21603"
                           xFract="0.94021187"
                           y3="4.09551"
                           yFract="0.91313276"
                           z3="10.23081"
                           zFract="0.45471661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0544"
                           xFract="0.13580167"
                           y3="0.61267"
                           yFract="0.13660058"
                           z3="5.47311"
                           zFract="0.25398918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36131"
                           xFract="0.14002804"
                           y3="2.84959"
                           yFract="0.63534309"
                           z3="5.54763"
                           zFract="0.24999576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64071"
                           xFract="0.63416906"
                           y3="0.62745"
                           yFract="0.13989592"
                           z3="5.53543"
                           zFract="0.24944003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92507"
                           xFract="0.63473112"
                           y3="2.85811"
                           yFract="0.6372427"
                           z3="5.6611"
                           zFract="0.24793384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23081"
                           xFract="0.28662741"
                           y3="1.30245"
                           yFract="0.29039357"
                           z3="7.63972"
                           zFract="0.3515974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55047"
                           xFract="0.29302775"
                           y3="3.54199"
                           yFract="0.78972023"
                           z3="7.73291"
                           zFract="0.3484431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82805"
                           xFract="0.78729892"
                           y3="1.31551"
                           yFract="0.29330542"
                           z3="7.72859"
                           zFract="0.34827141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11071"
                           xFract="0.78815981"
                           y3="3.54052"
                           yFract="0.78939248"
                           z3="7.8054"
                           zFract="0.34447583"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.52504"
                           xFract="0.43840524"
                           y3="2.18875"
                           yFract="0.48800255"
                           z3="9.97675"
                           zFract="0.45657268"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.56761"
                           xFract="0.8155287"
                           y3="4.08943"
                           yFract="0.91177717"
                           z3="10.06066"
                           zFract="0.44857528"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2148"
                           xFract="0.94004849"
                           y3="4.09484"
                           yFract="0.91298338"
                           z3="10.23129"
                           zFract="0.45474391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0547"
                           xFract="0.13587966"
                           y3="0.61249"
                           yFract="0.13656045"
                           z3="5.47379"
                           zFract="0.25402068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36172"
                           xFract="0.14014618"
                           y3="2.84924"
                           yFract="0.63526505"
                           z3="5.54832"
                           zFract="0.2500277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64034"
                           xFract="0.63409531"
                           y3="0.62747"
                           yFract="0.13990038"
                           z3="5.53528"
                           zFract="0.249434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92503"
                           xFract="0.63468895"
                           y3="2.85842"
                           yFract="0.63731182"
                           z3="5.6600"
                           zFract="0.24788157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23125"
                           xFract="0.28667472"
                           y3="1.30279"
                           yFract="0.29046937"
                           z3="7.64031"
                           zFract="0.35162339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5514"
                           xFract="0.29314979"
                           y3="3.54251"
                           yFract="0.78983617"
                           z3="7.73173"
                           zFract="0.34838391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82827"
                           xFract="0.7873048"
                           y3="1.31584"
                           yFract="0.293379"
                           z3="7.72629"
                           zFract="0.34816178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11078"
                           xFract="0.78809338"
                           y3="3.54124"
                           yFract="0.78955301"
                           z3="7.80552"
                           zFract="0.34448008"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53092"
                           xFract="0.43922771"
                           y3="2.19158"
                           yFract="0.48863353"
                           z3="9.97246"
                           zFract="0.45634871"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.56367"
                           xFract="0.81504575"
                           y3="4.08692"
                           yFract="0.91121754"
                           z3="10.06158"
                           zFract="0.44863422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2111"
                           xFract="0.93955751"
                           y3="4.09282"
                           yFract="0.912533"
                           z3="10.23275"
                           zFract="0.4548268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05529"
                           xFract="0.1360326"
                           y3="0.61214"
                           yFract="0.13648241"
                           z3="5.47515"
                           zFract="0.25408369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36255"
                           xFract="0.14038439"
                           y3="2.84854"
                           yFract="0.63510898"
                           z3="5.54969"
                           zFract="0.25009107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63961"
                           xFract="0.63395085"
                           y3="0.6275"
                           yFract="0.13990707"
                           z3="5.53498"
                           zFract="0.24942191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92495"
                           xFract="0.63460685"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.65779"
                           zFract="0.2477766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23213"
                           xFract="0.28676821"
                           y3="1.30348"
                           yFract="0.29062322"
                           z3="7.64148"
                           zFract="0.35167486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55327"
                           xFract="0.29339581"
                           y3="3.54355"
                           yFract="0.79006805"
                           z3="7.72937"
                           zFract="0.34826551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82872"
                           xFract="0.78731739"
                           y3="1.31651"
                           yFract="0.29352838"
                           z3="7.72171"
                           zFract="0.34794342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11092"
                           xFract="0.78796163"
                           y3="3.54267"
                           yFract="0.78987184"
                           z3="7.80578"
                           zFract="0.34448955"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.54267"
                           xFract="0.44087182"
                           y3="2.19723"
                           yFract="0.48989325"
                           z3="9.96387"
                           zFract="0.45590036"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.55578"
                           xFract="0.81407569"
                           y3="4.08192"
                           yFract="0.91010274"
                           z3="10.06341"
                           zFract="0.44875162"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20372"
                           xFract="0.93857944"
                           y3="4.08878"
                           yFract="0.91163224"
                           z3="10.23567"
                           zFract="0.45499251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05646"
                           xFract="0.13633765"
                           y3="0.61143"
                           yFract="0.13632411"
                           z3="5.47787"
                           zFract="0.25420974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3642"
                           xFract="0.14085776"
                           y3="2.84715"
                           yFract="0.63479907"
                           z3="5.55244"
                           zFract="0.25021829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63816"
                           xFract="0.63366386"
                           y3="0.62756"
                           yFract="0.13992045"
                           z3="5.53438"
                           zFract="0.2493977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92479"
                           xFract="0.63444153"
                           y3="2.86023"
                           yFract="0.63771538"
                           z3="5.65339"
                           zFract="0.24756758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2339"
                           xFract="0.28695936"
                           y3="1.30484"
                           yFract="0.29092644"
                           z3="7.64381"
                           zFract="0.35177734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55701"
                           xFract="0.29388896"
                           y3="3.54562"
                           yFract="0.79052957"
                           z3="7.72464"
                           zFract="0.34802824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82962"
                           xFract="0.78734367"
                           y3="1.31784"
                           yFract="0.29382491"
                           z3="7.71253"
                           zFract="0.34750577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11119"
                           xFract="0.78769619"
                           y3="3.54553"
                           yFract="0.79050951"
                           z3="7.80628"
                           zFract="0.34450757"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.56617"
                           xFract="0.44416116"
                           y3="2.20852"
                           yFract="0.49241046"
                           z3="9.9467"
                           zFract="0.45500413"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.54001"
                           xFract="0.81213973"
                           y3="4.0719"
                           yFract="0.90786869"
                           z3="10.06708"
                           zFract="0.4489869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18894"
                           xFract="0.93661942"
                           y3="4.0807"
                           yFract="0.90983073"
                           z3="10.24151"
                           zFract="0.45532401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05882"
                           xFract="0.13695161"
                           y3="0.61001"
                           yFract="0.13600751"
                           z3="5.4833"
                           zFract="0.25446133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3675"
                           xFract="0.14180672"
                           y3="2.84435"
                           yFract="0.63417478"
                           z3="5.55794"
                           zFract="0.25047277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63524"
                           xFract="0.63308601"
                           y3="0.62768"
                           yFract="0.1399472"
                           z3="5.53319"
                           zFract="0.24934982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92447"
                           xFract="0.63410978"
                           y3="2.86266"
                           yFract="0.63825717"
                           z3="5.64458"
                           zFract="0.24714906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23745"
                           xFract="0.28734248"
                           y3="1.30757"
                           yFract="0.29153512"
                           z3="7.64849"
                           zFract="0.3519832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56448"
                           xFract="0.29487111"
                           y3="3.54978"
                           yFract="0.79145708"
                           z3="7.71517"
                           zFract="0.34755323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83142"
                           xFract="0.78739624"
                           y3="1.3205"
                           yFract="0.29441799"
                           z3="7.69419"
                           zFract="0.34663141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11173"
                           xFract="0.78716531"
                           y3="3.55125"
                           yFract="0.79178484"
                           z3="7.80729"
                           zFract="0.34454408"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61318"
                           xFract="0.45073955"
                           y3="2.23112"
                           yFract="0.49744934"
                           z3="9.91236"
                           zFract="0.45321162"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.50846"
                           xFract="0.80826478"
                           y3="4.05187"
                           yFract="0.90340281"
                           z3="10.07442"
                           zFract="0.44945747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.15939"
                           xFract="0.9327002"
                           y3="4.06455"
                           yFract="0.90622993"
                           z3="10.25319"
                           zFract="0.45598696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06354"
                           xFract="0.13817954"
                           y3="0.60717"
                           yFract="0.1353743"
                           z3="5.49417"
                           zFract="0.25496497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37411"
                           xFract="0.14370546"
                           y3="2.83876"
                           yFract="0.63292844"
                           z3="5.56893"
                           zFract="0.2509812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62942"
                           xFract="0.63193307"
                           y3="0.62793"
                           yFract="0.14000294"
                           z3="5.53081"
                           zFract="0.24925398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92383"
                           xFract="0.63344851"
                           y3="2.8675"
                           yFract="0.63933629"
                           z3="5.62696"
                           zFract="0.24631205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24453"
                           xFract="0.28810374"
                           y3="1.31304"
                           yFract="0.29275471"
                           z3="7.65784"
                           zFract="0.35239448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57944"
                           xFract="0.2968415"
                           y3="3.55808"
                           yFract="0.79330765"
                           z3="7.69625"
                           zFract="0.34660413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83503"
                           xFract="0.7875022"
                           y3="1.32583"
                           yFract="0.29560636"
                           z3="7.6575"
                           zFract="0.34488217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11281"
                           xFract="0.78610355"
                           y3="3.56269"
                           yFract="0.79433549"
                           z3="7.80931"
                           zFract="0.3446171"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.7072"
                           xFract="0.46389634"
                           y3="2.27632"
                           yFract="0.50752711"
                           z3="9.84368"
                           zFract="0.4496266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.44537"
                           xFract="0.80051569"
                           y3="4.01182"
                           yFract="0.89447328"
                           z3="10.0891"
                           zFract="0.45039856"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.10029"
                           xFract="0.92486398"
                           y3="4.03223"
                           yFract="0.89902388"
                           z3="10.27655"
                           zFract="0.45731288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07296"
                           xFract="0.14063153"
                           y3="0.60149"
                           yFract="0.13410789"
                           z3="5.51591"
                           zFract="0.2559723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38731"
                           xFract="0.14749908"
                           y3="2.82758"
                           yFract="0.63043575"
                           z3="5.59092"
                           zFract="0.25199861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61776"
                           xFract="0.62962554"
                           y3="0.62841"
                           yFract="0.14010996"
                           z3="5.52605"
                           zFract="0.24906239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92254"
                           xFract="0.63212181"
                           y3="2.8772"
                           yFract="0.641499"
                           z3="5.59172"
                           zFract="0.24463802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25869"
                           xFract="0.28962848"
                           y3="1.32396"
                           yFract="0.29518943"
                           z3="7.67654"
                           zFract="0.35321708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60934"
                           xFract="0.30077618"
                           y3="3.5747"
                           yFract="0.79701323"
                           z3="7.65841"
                           zFract="0.34470596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84223"
                           xFract="0.78770913"
                           y3="1.3365"
                           yFract="0.29798534"
                           z3="7.58412"
                           zFract="0.34138374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11498"
                           xFract="0.78398198"
                           y3="3.58557"
                           yFract="0.7994368"
                           z3="7.81336"
                           zFract="0.34476358"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.89523"
                           xFract="0.4902102"
                           y3="2.3667"
                           yFract="0.52767819"
                           z3="9.70632"
                           zFract="0.44245663"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.31918"
                           xFract="0.78501669"
                           y3="3.93171"
                           yFract="0.876612"
                           z3="10.11847"
                           zFract="0.45228126"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98208"
                           xFract="0.9091885"
                           y3="3.9676"
                           yFract="0.88461401"
                           z3="10.32326"
                           zFract="0.45996428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06531"
                           xFract="0.13864057"
                           y3="0.6061"
                           yFract="0.13513574"
                           z3="5.49826"
                           zFract="0.25515449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37659"
                           xFract="0.14441815"
                           y3="2.83666"
                           yFract="0.63246022"
                           z3="5.57307"
                           zFract="0.25117275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62723"
                           xFract="0.63149968"
                           y3="0.62802"
                           yFract="0.14002301"
                           z3="5.52992"
                           zFract="0.24921818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92359"
                           xFract="0.63319887"
                           y3="2.86933"
                           yFract="0.63974431"
                           z3="5.62033"
                           zFract="0.24599708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24719"
                           xFract="0.28839032"
                           y3="1.31509"
                           yFract="0.29321178"
                           z3="7.66135"
                           zFract="0.35254888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58506"
                           xFract="0.29758038"
                           y3="3.56121"
                           yFract="0.79400551"
                           z3="7.68914"
                           zFract="0.34624745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83638"
                           xFract="0.78753995"
                           y3="1.32784"
                           yFract="0.29605451"
                           z3="7.6437"
                           zFract="0.34422425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11322"
                           xFract="0.78570525"
                           y3="3.56699"
                           yFract="0.79529422"
                           z3="7.81007"
                           zFract="0.34464457"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74255"
                           xFract="0.46884358"
                           y3="2.29331"
                           yFract="0.51131519"
                           z3="9.81785"
                           zFract="0.44827835"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.42164"
                           xFract="0.79760059"
                           y3="3.99676"
                           yFract="0.89111551"
                           z3="10.09463"
                           zFract="0.45075292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07806"
                           xFract="0.92191568"
                           y3="4.02008"
                           yFract="0.89631493"
                           z3="10.28533"
                           zFract="0.45781129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06542"
                           xFract="0.13858076"
                           y3="0.60683"
                           yFract="0.1352985"
                           z3="5.49537"
                           zFract="0.25501669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37559"
                           xFract="0.14415818"
                           y3="2.83726"
                           yFract="0.632594"
                           z3="5.57161"
                           zFract="0.2511058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62785"
                           xFract="0.63165731"
                           y3="0.62768"
                           yFract="0.1399472"
                           z3="5.52955"
                           zFract="0.24919952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92443"
                           xFract="0.63339681"
                           y3="2.86901"
                           yFract="0.63967296"
                           z3="5.62115"
                           zFract="0.24603386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24675"
                           xFract="0.28831192"
                           y3="1.31503"
                           yFract="0.2931984"
                           z3="7.66022"
                           zFract="0.35249697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58364"
                           xFract="0.29715703"
                           y3="3.56255"
                           yFract="0.79430428"
                           z3="7.68859"
                           zFract="0.34622338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83695"
                           xFract="0.78773234"
                           y3="1.3271"
                           yFract="0.29588952"
                           z3="7.64549"
                           zFract="0.34430824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11357"
                           xFract="0.78585066"
                           y3="3.56629"
                           yFract="0.79513815"
                           z3="7.80932"
                           zFract="0.34460936"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74015"
                           xFract="0.46866168"
                           y3="2.29077"
                           yFract="0.51074888"
                           z3="9.82394"
                           zFract="0.44857666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.41574"
                           xFract="0.79636888"
                           y3="3.99758"
                           yFract="0.89129834"
                           z3="10.0928"
                           zFract="0.45068229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.08662"
                           xFract="0.9234373"
                           y3="4.02128"
                           yFract="0.89658248"
                           z3="10.2873"
                           zFract="0.45787747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06577"
                           xFract="0.13840631"
                           y3="0.60901"
                           yFract="0.13578455"
                           z3="5.4867"
                           zFract="0.25460325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37261"
                           xFract="0.14338437"
                           y3="2.83904"
                           yFract="0.63299087"
                           z3="5.56726"
                           zFract="0.25090632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62971"
                           xFract="0.63212796"
                           y3="0.62668"
                           yFract="0.13972424"
                           z3="5.52844"
                           zFract="0.24914349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92697"
                           xFract="0.63399448"
                           y3="2.86805"
                           yFract="0.63945892"
                           z3="5.62362"
                           zFract="0.24614459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24542"
                           xFract="0.288077"
                           y3="1.31483"
                           yFract="0.29315381"
                           z3="7.65683"
                           zFract="0.3523413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57937"
                           xFract="0.29588394"
                           y3="3.56658"
                           yFract="0.7952028"
                           z3="7.68693"
                           zFract="0.3461507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83866"
                           xFract="0.78830838"
                           y3="1.32489"
                           yFract="0.29539678"
                           z3="7.65086"
                           zFract="0.34456019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11462"
                           xFract="0.78628689"
                           y3="3.56419"
                           yFract="0.79466993"
                           z3="7.80706"
                           zFract="0.34450328"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73293"
                           xFract="0.46811214"
                           y3="2.28315"
                           yFract="0.50904993"
                           z3="9.84221"
                           zFract="0.44947164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.39803"
                           xFract="0.7926707"
                           y3="4.00005"
                           yFract="0.89184905"
                           z3="10.08733"
                           zFract="0.45047136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.11231"
                           xFract="0.9280041"
                           y3="4.02488"
                           yFract="0.89738513"
                           z3="10.29319"
                           zFract="0.45807504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0658"
                           xFract="0.13839101"
                           y3="0.6092"
                           yFract="0.13582691"
                           z3="5.48596"
                           zFract="0.25456796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37236"
                           xFract="0.14331827"
                           y3="2.8392"
                           yFract="0.63302654"
                           z3="5.56689"
                           zFract="0.25088933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62987"
                           xFract="0.63216889"
                           y3="0.62659"
                           yFract="0.13970418"
                           z3="5.52834"
                           zFract="0.24913846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92718"
                           xFract="0.63404397"
                           y3="2.86797"
                           yFract="0.63944109"
                           z3="5.62383"
                           zFract="0.24615402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24531"
                           xFract="0.28805685"
                           y3="1.31482"
                           yFract="0.29315158"
                           z3="7.65654"
                           zFract="0.35232796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5790"
                           xFract="0.29577464"
                           y3="3.56692"
                           yFract="0.79527861"
                           z3="7.68679"
                           zFract="0.3461446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83881"
                           xFract="0.78835848"
                           y3="1.3247"
                           yFract="0.29535442"
                           z3="7.65131"
                           zFract="0.34458129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11471"
                           xFract="0.78632317"
                           y3="3.56402"
                           yFract="0.79463203"
                           z3="7.80687"
                           zFract="0.34449435"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73232"
                           xFract="0.4680664"
                           y3="2.2825"
                           yFract="0.508905"
                           z3="9.84376"
                           zFract="0.44954757"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.39653"
                           xFract="0.79235738"
                           y3="4.00026"
                           yFract="0.89189587"
                           z3="10.08686"
                           zFract="0.45045318"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.11449"
                           xFract="0.92839224"
                           y3="4.02518"
                           yFract="0.89745202"
                           z3="10.29369"
                           zFract="0.45809183"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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"/>
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                     <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="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06624"
                           xFract="0.1383539"
                           y3="0.6103"
                           yFract="0.13607217"
                           z3="5.48153"
                           zFract="0.25435598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37115"
                           xFract="0.14300659"
                           y3="2.8399"
                           yFract="0.63318261"
                           z3="5.56491"
                           zFract="0.2507983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63063"
                           xFract="0.63236802"
                           y3="0.62612"
                           yFract="0.13959939"
                           z3="5.52759"
                           zFract="0.24910169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92851"
                           xFract="0.63433219"
                           y3="2.86769"
                           yFract="0.63937866"
                           z3="5.62429"
                           zFract="0.24617234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24513"
                           xFract="0.28799428"
                           y3="1.31507"
                           yFract="0.29320732"
                           z3="7.65508"
                           zFract="0.35225922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57749"
                           xFract="0.2952195"
                           y3="3.56929"
                           yFract="0.79580702"
                           z3="7.68528"
                           zFract="0.34607381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83987"
                           xFract="0.78865226"
                           y3="1.3239"
                           yFract="0.29517605"
                           z3="7.65244"
                           zFract="0.34463285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1153"
                           xFract="0.7864972"
                           y3="3.56348"
                           yFract="0.79451163"
                           z3="7.8059"
                           zFract="0.34444781"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73372"
                           xFract="0.46849921"
                           y3="2.28104"
                           yFract="0.50857948"
                           z3="9.84972"
                           zFract="0.44982698"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.39576"
                           xFract="0.79226405"
                           y3="3.99976"
                           yFract="0.89178439"
                           z3="10.08836"
                           zFract="0.45052696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.1126"
                           xFract="0.92806905"
                           y3="4.0248"
                           yFract="0.89736729"
                           z3="10.29462"
                           zFract="0.45814176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06757"
                           xFract="0.13824342"
                           y3="0.61361"
                           yFract="0.13681016"
                           z3="5.46825"
                           zFract="0.25372047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36751"
                           xFract="0.14206853"
                           y3="2.84201"
                           yFract="0.63365306"
                           z3="5.55899"
                           zFract="0.25052615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63291"
                           xFract="0.63296541"
                           y3="0.62471"
                           yFract="0.13928501"
                           z3="5.52532"
                           zFract="0.24899043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9325"
                           xFract="0.63519798"
                           y3="2.86684"
                           yFract="0.63918914"
                           z3="5.62567"
                           zFract="0.24622731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24458"
                           xFract="0.28780243"
                           y3="1.31584"
                           yFract="0.293379"
                           z3="7.65069"
                           zFract="0.35205254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57294"
                           xFract="0.29355353"
                           y3="3.57637"
                           yFract="0.79738558"
                           z3="7.68072"
                           zFract="0.34586011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84305"
                           xFract="0.78953137"
                           y3="1.32152"
                           yFract="0.29464541"
                           z3="7.65584"
                           zFract="0.34478796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11707"
                           xFract="0.78701821"
                           y3="3.56187"
                           yFract="0.79415266"
                           z3="7.8030"
                           zFract="0.34430866"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73792"
                           xFract="0.46979987"
                           y3="2.27664"
                           yFract="0.50759846"
                           z3="9.86762"
                           zFract="0.45066619"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.39343"
                           xFract="0.79198018"
                           y3="3.99826"
                           yFract="0.89144995"
                           z3="10.09285"
                           zFract="0.45074789"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.10694"
                           xFract="0.92710142"
                           y3="4.02366"
                           yFract="0.89711312"
                           z3="10.29741"
                           zFract="0.45829155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07022"
                           xFract="0.13802051"
                           y3="0.62023"
                           yFract="0.13828616"
                           z3="5.44168"
                           zFract="0.252449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36023"
                           xFract="0.14019242"
                           y3="2.84623"
                           yFract="0.63459395"
                           z3="5.54713"
                           zFract="0.24998092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63748"
                           xFract="0.63416212"
                           y3="0.62189"
                           yFract="0.13865627"
                           z3="5.52078"
                           zFract="0.2487679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94049"
                           xFract="0.63693037"
                           y3="2.86515"
                           yFract="0.63881234"
                           z3="5.62843"
                           zFract="0.24633721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24349"
                           xFract="0.28742289"
                           y3="1.31736"
                           yFract="0.29371789"
                           z3="7.64191"
                           zFract="0.35163917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56385"
                           xFract="0.29022242"
                           y3="3.59054"
                           yFract="0.80054491"
                           z3="7.67161"
                           zFract="0.34543314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8494"
                           xFract="0.79128767"
                           y3="1.31676"
                           yFract="0.29358412"
                           z3="7.66263"
                           zFract="0.34509773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12061"
                           xFract="0.78806021"
                           y3="3.55865"
                           yFract="0.79343474"
                           z3="7.7972"
                           zFract="0.34403035"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74633"
                           xFract="0.472402"
                           y3="2.26785"
                           yFract="0.50563865"
                           z3="9.9034"
                           zFract="0.45234361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.38878"
                           xFract="0.7914155"
                           y3="3.99525"
                           yFract="0.89077884"
                           z3="10.10182"
                           zFract="0.45118927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.09562"
                           xFract="0.92516727"
                           y3="4.02137"
                           yFract="0.89660254"
                           z3="10.30299"
                           zFract="0.45859113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07552"
                           xFract="0.13757469"
                           y3="0.63347"
                           yFract="0.14123814"
                           z3="5.38854"
                           zFract="0.24990606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34568"
                           xFract="0.136441"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.52343"
                           zFract="0.24889134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6466"
                           xFract="0.63655167"
                           y3="0.61625"
                           yFract="0.13739878"
                           z3="5.51169"
                           zFract="0.24832241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95645"
                           xFract="0.6403924"
                           y3="2.86176"
                           yFract="0.63805651"
                           z3="5.63396"
                           zFract="0.24655756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24131"
                           xFract="0.28666158"
                           y3="1.32042"
                           yFract="0.29440015"
                           z3="7.62435"
                           zFract="0.35081241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54566"
                           xFract="0.28355715"
                           y3="3.61889"
                           yFract="0.80686581"
                           z3="7.6534"
                           zFract="0.34457969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86212"
                           xFract="0.79480524"
                           y3="1.30723"
                           yFract="0.29145931"
                           z3="7.67622"
                           zFract="0.3457177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12768"
                           xFract="0.79014229"
                           y3="3.55221"
                           yFract="0.79199888"
                           z3="7.7856"
                           zFract="0.34347377"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.76315"
                           xFract="0.47760516"
                           y3="2.25028"
                           yFract="0.50172125"
                           z3="9.97497"
                           zFract="0.45569892"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.37947"
                           xFract="0.79028198"
                           y3="3.98925"
                           yFract="0.88944109"
                           z3="10.11976"
                           zFract="0.45207201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07298"
                           xFract="0.92129785"
                           y3="4.0168"
                           yFract="0.89558362"
                           z3="10.31414"
                           zFract="0.45918981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07405"
                           xFract="0.1376992"
                           y3="0.62979"
                           yFract="0.14041765"
                           z3="5.40328"
                           zFract="0.25061144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34972"
                           xFract="0.13748305"
                           y3="2.85233"
                           yFract="0.635954"
                           z3="5.5300"
                           zFract="0.24919338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64407"
                           xFract="0.63588929"
                           y3="0.61781"
                           yFract="0.13774659"
                           z3="5.51421"
                           zFract="0.24844592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95202"
                           xFract="0.63943156"
                           y3="2.8627"
                           yFract="0.63826609"
                           z3="5.63243"
                           zFract="0.24649663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24192"
                           xFract="0.28687391"
                           y3="1.31957"
                           yFract="0.29421063"
                           z3="7.62922"
                           zFract="0.35104168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5507"
                           xFract="0.28540448"
                           y3="3.61103"
                           yFract="0.80511335"
                           z3="7.65845"
                           zFract="0.34481637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85859"
                           xFract="0.79382958"
                           y3="1.30987"
                           yFract="0.29204793"
                           z3="7.67245"
                           zFract="0.34554573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12572"
                           xFract="0.78956456"
                           y3="3.5540"
                           yFract="0.79239797"
                           z3="7.78882"
                           zFract="0.34362826"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.75848"
                           xFract="0.47616144"
                           y3="2.25515"
                           yFract="0.50280706"
                           z3="9.95512"
                           zFract="0.45476834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.38205"
                           xFract="0.79059641"
                           y3="3.99091"
                           yFract="0.8898112"
                           z3="10.11479"
                           zFract="0.45182746"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07926"
                           xFract="0.92237091"
                           y3="4.01807"
                           yFract="0.89586678"
                           z3="10.31105"
                           zFract="0.45902387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07538"
                           xFract="0.13767867"
                           y3="0.63229"
                           yFract="0.14097505"
                           z3="5.39043"
                           zFract="0.24999755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35078"
                           xFract="0.13749473"
                           y3="2.85407"
                           yFract="0.63634195"
                           z3="5.52323"
                           zFract="0.24886822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.63620067"
                           y3="0.61948"
                           yFract="0.13811894"
                           z3="5.51303"
                           zFract="0.24838008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95202"
                           xFract="0.63950375"
                           y3="2.86205"
                           yFract="0.63812117"
                           z3="5.63428"
                           zFract="0.24658494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2461"
                           xFract="0.28736883"
                           y3="1.32239"
                           yFract="0.29483938"
                           z3="7.6225"
                           zFract="0.35070807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54885"
                           xFract="0.28513678"
                           y3="3.61022"
                           yFract="0.80493276"
                           z3="7.65992"
                           zFract="0.34489238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85845"
                           xFract="0.79357039"
                           y3="1.31196"
                           yFract="0.29251391"
                           z3="7.67726"
                           zFract="0.34576943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12514"
                           xFract="0.78955239"
                           y3="3.5531"
                           yFract="0.79219731"
                           z3="7.78752"
                           zFract="0.34357014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.76934"
                           xFract="0.47795557"
                           y3="2.2579"
                           yFract="0.5034202"
                           z3="9.96232"
                           zFract="0.45507189"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.36545"
                           xFract="0.78811349"
                           y3="3.98437"
                           yFract="0.88835304"
                           z3="10.1204"
                           zFract="0.4521508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07758"
                           xFract="0.92261476"
                           y3="4.01295"
                           yFract="0.89472522"
                           z3="10.31908"
                           zFract="0.45941588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07712"
                           xFract="0.13765078"
                           y3="0.63557"
                           yFract="0.14170635"
                           z3="5.37355"
                           zFract="0.24919117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13751106"
                           y3="2.85636"
                           yFract="0.63685253"
                           z3="5.51434"
                           zFract="0.24844119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65002"
                           xFract="0.6366109"
                           y3="0.62167"
                           yFract="0.13860722"
                           z3="5.51149"
                           zFract="0.24829406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95201"
                           xFract="0.63959733"
                           y3="2.86119"
                           yFract="0.63792942"
                           z3="5.63672"
                           zFract="0.24670145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25158"
                           xFract="0.28801624"
                           y3="1.3261"
                           yFract="0.29566656"
                           z3="7.61367"
                           zFract="0.35026973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54641"
                           xFract="0.28478389"
                           y3="3.60915"
                           yFract="0.80469419"
                           z3="7.66184"
                           zFract="0.34499173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85826"
                           xFract="0.79323046"
                           y3="1.31469"
                           yFract="0.29312259"
                           z3="7.68359"
                           zFract="0.34606388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12438"
                           xFract="0.7895354"
                           y3="3.55193"
                           yFract="0.79193645"
                           z3="7.78581"
                           zFract="0.34349367"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.7836"
                           xFract="0.48031262"
                           y3="2.2615"
                           yFract="0.50422285"
                           z3="9.97176"
                           zFract="0.45546982"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.34365"
                           xFract="0.78485405"
                           y3="3.97577"
                           yFract="0.88643559"
                           z3="10.12778"
                           zFract="0.45257603"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.07537"
                           xFract="0.92293273"
                           y3="4.00624"
                           yFract="0.89322917"
                           z3="10.32964"
                           zFract="0.45993137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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"/>
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                           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="1.07769"
                           xFract="0.13766436"
                           y3="0.63644"
                           yFract="0.14190033"
                           z3="5.36828"
                           zFract="0.24893959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35329"
                           xFract="0.13762681"
                           y3="2.85725"
                           yFract="0.63705096"
                           z3="5.51128"
                           zFract="0.24829223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65129"
                           xFract="0.63673204"
                           y3="0.62279"
                           yFract="0.13885693"
                           z3="5.51117"
                           zFract="0.24827344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95151"
                           xFract="0.63951843"
                           y3="2.86103"
                           yFract="0.63789375"
                           z3="5.63767"
                           zFract="0.24674795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25402"
                           xFract="0.28832026"
                           y3="1.32761"
                           yFract="0.29600323"
                           z3="7.6099"
                           zFract="0.35008241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54586"
                           xFract="0.28479196"
                           y3="3.60812"
                           yFract="0.80446454"
                           z3="7.66301"
                           zFract="0.3450502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85801"
                           xFract="0.79303442"
                           y3="1.31602"
                           yFract="0.29341913"
                           z3="7.68582"
                           zFract="0.34616752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12392"
                           xFract="0.78947201"
                           y3="3.5517"
                           yFract="0.79188517"
                           z3="7.78542"
                           zFract="0.34347699"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.78978"
                           xFract="0.48123863"
                           y3="2.26392"
                           yFract="0.50476241"
                           z3="9.9739"
                           zFract="0.45554885"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.33936"
                           xFract="0.78443671"
                           y3="3.97206"
                           yFract="0.88560841"
                           z3="10.13234"
                           zFract="0.4528096"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06925"
                           xFract="0.92212383"
                           y3="4.00287"
                           yFract="0.89247779"
                           z3="10.33271"
                           zFract="0.4600994"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07938"
                           xFract="0.13769788"
                           y3="0.63908"
                           yFract="0.14248894"
                           z3="5.35249"
                           zFract="0.24818581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35662"
                           xFract="0.13797406"
                           y3="2.85992"
                           yFract="0.63764626"
                           z3="5.5021"
                           zFract="0.24784532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65512"
                           xFract="0.63710154"
                           y3="0.62613"
                           yFract="0.13960162"
                           z3="5.51023"
                           zFract="0.24821249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94999"
                           xFract="0.63927899"
                           y3="2.86054"
                           yFract="0.6377845"
                           z3="5.64051"
                           zFract="0.24688706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26133"
                           xFract="0.28922927"
                           y3="1.33215"
                           yFract="0.29701546"
                           z3="7.59859"
                           zFract="0.34952047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5442"
                           xFract="0.28481532"
                           y3="3.60502"
                           yFract="0.80377337"
                           z3="7.66651"
                           zFract="0.34522519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85724"
                           xFract="0.79244353"
                           y3="1.3200"
                           yFract="0.29430651"
                           z3="7.69252"
                           zFract="0.346479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12254"
                           xFract="0.78927852"
                           y3="3.55104"
                           yFract="0.79173801"
                           z3="7.78423"
                           zFract="0.34342597"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.80829"
                           xFract="0.48401306"
                           y3="2.27116"
                           yFract="0.50637664"
                           z3="9.98031"
                           zFract="0.45578557"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.32647"
                           xFract="0.78318082"
                           y3="3.96093"
                           yFract="0.88312687"
                           z3="10.1460"
                           zFract="0.45350945"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.05089"
                           xFract="0.91969826"
                           y3="3.99275"
                           yFract="0.89022144"
                           z3="10.34191"
                           zFract="0.46060306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08277"
                           xFract="0.13776797"
                           y3="0.64435"
                           yFract="0.14366394"
                           z3="5.3209"
                           zFract="0.24667777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36329"
                           xFract="0.13866938"
                           y3="2.86527"
                           yFract="0.63883909"
                           z3="5.48374"
                           zFract="0.24695148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66277"
                           xFract="0.63783639"
                           y3="0.63283"
                           yFract="0.14109544"
                           z3="5.50836"
                           zFract="0.24809106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94695"
                           xFract="0.638799"
                           y3="2.85957"
                           yFract="0.63756823"
                           z3="5.6462"
                           zFract="0.24716574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27595"
                           xFract="0.2910484"
                           y3="1.34122"
                           yFract="0.29903771"
                           z3="7.57597"
                           zFract="0.34839662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54088"
                           xFract="0.28486317"
                           y3="3.59881"
                           yFract="0.80238879"
                           z3="7.6735"
                           zFract="0.34557472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85572"
                           xFract="0.79126561"
                           y3="1.32796"
                           yFract="0.29608126"
                           z3="7.70591"
                           zFract="0.34710142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11978"
                           xFract="0.78889265"
                           y3="3.54971"
                           yFract="0.79144148"
                           z3="7.78186"
                           zFract="0.34332441"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.84531"
                           xFract="0.48956303"
                           y3="2.28563"
                           yFract="0.50960286"
                           z3="9.99314"
                           zFract="0.45625952"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.30068"
                           xFract="0.78066711"
                           y3="3.93867"
                           yFract="0.87816379"
                           z3="10.17331"
                           zFract="0.4549087"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.01416"
                           xFract="0.91484296"
                           y3="3.97253"
                           yFract="0.8857132"
                           z3="10.36032"
                           zFract="0.46161084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08955"
                           xFract="0.13790814"
                           y3="0.65489"
                           yFract="0.14601393"
                           z3="5.25771"
                           zFract="0.24366122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37662"
                           xFract="0.14005809"
                           y3="2.87597"
                           yFract="0.64122476"
                           z3="5.44702"
                           zFract="0.24516381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67807"
                           xFract="0.63930831"
                           y3="0.64621"
                           yFract="0.14407864"
                           z3="5.5046"
                           zFract="0.24784728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94087"
                           xFract="0.63784013"
                           y3="2.85762"
                           yFract="0.63713345"
                           z3="5.65759"
                           zFract="0.24772357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3052"
                           xFract="0.2946875"
                           y3="1.35937"
                           yFract="0.30308442"
                           z3="7.53074"
                           zFract="0.34614933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53425"
                           xFract="0.28495857"
                           y3="3.58641"
                           yFract="0.79962409"
                           z3="7.6875"
                           zFract="0.34627466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85267"
                           xFract="0.78890785"
                           y3="1.34388"
                           yFract="0.29963078"
                           z3="7.73269"
                           zFract="0.3483463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11426"
                           xFract="0.78812201"
                           y3="3.54704"
                           yFract="0.79084618"
                           z3="7.77713"
                           zFract="0.34312178"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.91936"
                           xFract="0.50066268"
                           y3="2.31459"
                           yFract="0.51605977"
                           z3="10.01879"
                           zFract="0.45720686"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.24912"
                           xFract="0.77564244"
                           y3="3.89416"
                           yFract="0.86823987"
                           z3="10.22795"
                           zFract="0.45770807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.94071"
                           xFract="0.9051343"
                           y3="3.93209"
                           yFract="0.87669672"
                           z3="10.39713"
                           zFract="0.4636259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08455"
                           xFract="0.13780445"
                           y3="0.64712"
                           yFract="0.14428154"
                           z3="5.3043"
                           zFract="0.24588533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36679"
                           xFract="0.13903395"
                           y3="2.86808"
                           yFract="0.63946561"
                           z3="5.4741"
                           zFract="0.24648216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66679"
                           xFract="0.63822374"
                           y3="0.63634"
                           yFract="0.14187803"
                           z3="5.50737"
                           zFract="0.24802692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94535"
                           xFract="0.63854743"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.6492"
                           zFract="0.24731267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28364"
                           xFract="0.29200534"
                           y3="1.34599"
                           yFract="0.30010122"
                           z3="7.56409"
                           zFract="0.34780632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53914"
                           xFract="0.28488773"
                           y3="3.59556"
                           yFract="0.80166417"
                           z3="7.67718"
                           zFract="0.34575868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85492"
                           xFract="0.79064671"
                           y3="1.33214"
                           yFract="0.29701323"
                           z3="7.71294"
                           zFract="0.34742821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11833"
                           xFract="0.78869006"
                           y3="3.54901"
                           yFract="0.79128541"
                           z3="7.78062"
                           zFract="0.34327129"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86476"
                           xFract="0.49247809"
                           y3="2.29324"
                           yFract="0.51129959"
                           z3="9.99987"
                           zFract="0.456508"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.28714"
                           xFract="0.77934775"
                           y3="3.92698"
                           yFract="0.8755574"
                           z3="10.18766"
                           zFract="0.45564389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.99487"
                           xFract="0.91229313"
                           y3="3.96191"
                           yFract="0.88334537"
                           z3="10.36998"
                           zFract="0.4621397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08432"
                           xFract="0.13790214"
                           y3="0.64584"
                           yFract="0.14399615"
                           z3="5.30939"
                           zFract="0.24612812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36829"
                           xFract="0.13911736"
                           y3="2.86994"
                           yFract="0.63988032"
                           z3="5.47511"
                           zFract="0.24652235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66796"
                           xFract="0.63839885"
                           y3="0.6368"
                           yFract="0.14198059"
                           z3="5.50848"
                           zFract="0.24807511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94452"
                           xFract="0.63822037"
                           y3="2.86055"
                           yFract="0.63778673"
                           z3="5.6499"
                           zFract="0.24734557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2847"
                           xFract="0.29217473"
                           y3="1.34631"
                           yFract="0.30017257"
                           z3="7.55716"
                           zFract="0.34747598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53925"
                           xFract="0.28479571"
                           y3="3.59658"
                           yFract="0.80189159"
                           z3="7.67725"
                           zFract="0.34575996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85666"
                           xFract="0.79103752"
                           y3="1.33165"
                           yFract="0.29690398"
                           z3="7.71298"
                           zFract="0.34742589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11879"
                           xFract="0.78861018"
                           y3="3.55053"
                           yFract="0.7916243"
                           z3="7.78008"
                           zFract="0.34324197"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.87423"
                           xFract="0.49364255"
                           y3="2.29924"
                           yFract="0.51263734"
                           z3="9.9988"
                           zFract="0.4564202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.27835"
                           xFract="0.77838806"
                           y3="3.92032"
                           yFract="0.87407249"
                           z3="10.19551"
                           zFract="0.4560505"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98673"
                           xFract="0.91139247"
                           y3="3.95585"
                           yFract="0.88199424"
                           z3="10.37585"
                           zFract="0.46245008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08364"
                           xFract="0.13819494"
                           y3="0.64202"
                           yFract="0.14314444"
                           z3="5.32467"
                           zFract="0.24685691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37278"
                           xFract="0.1393679"
                           y3="2.8755"
                           yFract="0.64111997"
                           z3="5.47814"
                           zFract="0.24664297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67149"
                           xFract="0.63892804"
                           y3="0.63818"
                           yFract="0.14228828"
                           z3="5.51181"
                           zFract="0.24821962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94201"
                           xFract="0.63723867"
                           y3="2.86502"
                           yFract="0.63878335"
                           z3="5.65201"
                           zFract="0.24744483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28789"
                           xFract="0.29268705"
                           y3="1.34725"
                           yFract="0.30038215"
                           z3="7.53637"
                           zFract="0.34648497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53958"
                           xFract="0.28451855"
                           y3="3.59965"
                           yFract="0.80257607"
                           z3="7.67745"
                           zFract="0.34576331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86189"
                           xFract="0.79221078"
                           y3="1.33019"
                           yFract="0.29657846"
                           z3="7.71311"
                           zFract="0.34741937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12015"
                           xFract="0.78836555"
                           y3="3.5551"
                           yFract="0.79264323"
                           z3="7.77845"
                           zFract="0.34315356"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.90262"
                           xFract="0.49712871"
                           y3="2.31727"
                           yFract="0.5166573"
                           z3="9.99558"
                           zFract="0.45615635"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.25197"
                           xFract="0.77550596"
                           y3="3.90035"
                           yFract="0.86961999"
                           z3="10.21906"
                           zFract="0.45727034"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.96232"
                           xFract="0.90869019"
                           y3="3.93769"
                           yFract="0.87794529"
                           z3="10.39345"
                           zFract="0.46338068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08227"
                           xFract="0.1387797"
                           y3="0.63437"
                           yFract="0.1414388"
                           z3="5.35522"
                           zFract="0.24831406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38178"
                           xFract="0.13987063"
                           y3="2.88664"
                           yFract="0.64360374"
                           z3="5.4842"
                           zFract="0.24688412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67854"
                           xFract="0.63998558"
                           y3="0.64093"
                           yFract="0.14290142"
                           z3="5.51846"
                           zFract="0.24850823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93699"
                           xFract="0.63527415"
                           y3="2.87397"
                           yFract="0.64077884"
                           z3="5.65623"
                           zFract="0.24764334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29427"
                           xFract="0.29370947"
                           y3="1.34915"
                           yFract="0.30080578"
                           z3="7.49478"
                           zFract="0.34450243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54024"
                           xFract="0.28396422"
                           y3="3.60579"
                           yFract="0.80394504"
                           z3="7.67784"
                           zFract="0.34576954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87236"
                           xFract="0.79456146"
                           y3="1.32725"
                           yFract="0.29592296"
                           z3="7.71335"
                           zFract="0.34740539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12288"
                           xFract="0.78787712"
                           y3="3.56425"
                           yFract="0.79468331"
                           z3="7.77518"
                           zFract="0.34297622"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.9594"
                           xFract="0.50410325"
                           y3="2.35331"
                           yFract="0.52469276"
                           z3="9.98914"
                           zFract="0.45562868"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19922"
                           xFract="0.76974367"
                           y3="3.86041"
                           yFract="0.86071499"
                           z3="10.26615"
                           zFract="0.45970953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.9135"
                           xFract="0.90328676"
                           y3="3.90136"
                           yFract="0.86984518"
                           z3="10.42865"
                           zFract="0.46524189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08182"
                           xFract="0.13897036"
                           y3="0.63187"
                           yFract="0.1408814"
                           z3="5.36523"
                           zFract="0.2487915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38472"
                           xFract="0.14003364"
                           y3="2.89029"
                           yFract="0.64441754"
                           z3="5.48618"
                           zFract="0.2469629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68085"
                           xFract="0.64033222"
                           y3="0.64183"
                           yFract="0.14310208"
                           z3="5.52064"
                           zFract="0.24860285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93535"
                           xFract="0.63463057"
                           y3="2.87691"
                           yFract="0.64143434"
                           z3="5.65761"
                           zFract="0.24770823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29636"
                           xFract="0.29404467"
                           y3="1.34977"
                           yFract="0.30094401"
                           z3="7.48114"
                           zFract="0.34385225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54045"
                           xFract="0.28378158"
                           y3="3.6078"
                           yFract="0.80439319"
                           z3="7.67797"
                           zFract="0.34577171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87579"
                           xFract="0.7953312"
                           y3="1.32629"
                           yFract="0.29570892"
                           z3="7.71343"
                           zFract="0.34740086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12377"
                           xFract="0.78771711"
                           y3="3.56724"
                           yFract="0.79534996"
                           z3="7.77411"
                           zFract="0.34291821"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.97801"
                           xFract="0.50638835"
                           y3="2.36513"
                           yFract="0.52732814"
                           z3="9.98703"
                           zFract="0.45545575"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18194"
                           xFract="0.76785786"
                           y3="3.84731"
                           yFract="0.85779422"
                           z3="10.28158"
                           zFract="0.46050879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.8975"
                           xFract="0.90151625"
                           y3="3.88945"
                           yFract="0.86718973"
                           z3="10.44018"
                           zFract="0.46585158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08175"
                           xFract="0.13837042"
                           y3="0.63715"
                           yFract="0.14205863"
                           z3="5.37213"
                           zFract="0.24910822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37874"
                           xFract="0.13898971"
                           y3="2.88928"
                           yFract="0.64419235"
                           z3="5.48947"
                           zFract="0.24713696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68197"
                           xFract="0.64067647"
                           y3="0.64068"
                           yFract="0.14284568"
                           z3="5.51298"
                           zFract="0.24824037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9426"
                           xFract="0.63606774"
                           y3="2.87659"
                           yFract="0.641363"
                           z3="5.65253"
                           zFract="0.24744832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29262"
                           xFract="0.29330718"
                           y3="1.3499"
                           yFract="0.300973"
                           z3="7.48672"
                           zFract="0.34412592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54286"
                           xFract="0.28430415"
                           y3="3.60729"
                           yFract="0.80427948"
                           z3="7.68287"
                           zFract="0.34599664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8767"
                           xFract="0.79559265"
                           y3="1.32552"
                           yFract="0.29553724"
                           z3="7.71163"
                           zFract="0.34731465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12665"
                           xFract="0.78812729"
                           y3="3.56856"
                           yFract="0.79564426"
                           z3="7.77771"
                           zFract="0.34307743"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.97994"
                           xFract="0.5066393"
                           y3="2.36623"
                           yFract="0.5275734"
                           z3="9.97585"
                           zFract="0.45492121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1761"
                           xFract="0.76732078"
                           y3="3.84198"
                           yFract="0.85660584"
                           z3="10.29794"
                           zFract="0.46130591"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.88994"
                           xFract="0.90063886"
                           y3="3.88419"
                           yFract="0.86601696"
                           z3="10.45133"
                           zFract="0.4664079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08161"
                           xFract="0.13703837"
                           y3="0.6489"
                           yFract="0.1446784"
                           z3="5.38747"
                           zFract="0.24981227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36544"
                           xFract="0.13666943"
                           y3="2.88702"
                           yFract="0.64368846"
                           z3="5.49679"
                           zFract="0.24752425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68445"
                           xFract="0.64144024"
                           y3="0.63812"
                           yFract="0.1422749"
                           z3="5.49594"
                           zFract="0.24743406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95875"
                           xFract="0.63926886"
                           y3="2.87588"
                           yFract="0.64120469"
                           z3="5.64123"
                           zFract="0.24687011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2843"
                           xFract="0.29166647"
                           y3="1.35019"
                           yFract="0.30103765"
                           z3="7.49913"
                           zFract="0.34473457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54821"
                           xFract="0.28546396"
                           y3="3.60616"
                           yFract="0.80402754"
                           z3="7.69376"
                           zFract="0.34649655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87873"
                           xFract="0.79617502"
                           y3="1.32381"
                           yFract="0.29515598"
                           z3="7.70763"
                           zFract="0.34712305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13307"
                           xFract="0.78904416"
                           y3="3.57148"
                           yFract="0.79629531"
                           z3="7.78569"
                           zFract="0.34343028"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.98423"
                           xFract="0.50719658"
                           y3="2.36868"
                           yFract="0.52811965"
                           z3="9.95098"
                           zFract="0.45373213"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16313"
                           xFract="0.7661305"
                           y3="3.83012"
                           yFract="0.85396154"
                           z3="10.33434"
                           zFract="0.46307939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87312"
                           xFract="0.89868539"
                           y3="3.8725"
                           yFract="0.86341057"
                           z3="10.47613"
                           zFract="0.46764527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08229"
                           xFract="0.13703101"
                           y3="0.65015"
                           yFract="0.1449571"
                           z3="5.39041"
                           zFract="0.24994684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36436"
                           xFract="0.13653727"
                           y3="2.88633"
                           yFract="0.64353462"
                           z3="5.49952"
                           zFract="0.24765724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68378"
                           xFract="0.64127628"
                           y3="0.63843"
                           yFract="0.14234402"
                           z3="5.49262"
                           zFract="0.24727894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96113"
                           xFract="0.63965568"
                           y3="2.87654"
                           yFract="0.64135185"
                           z3="5.63892"
                           zFract="0.24675323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28312"
                           xFract="0.29148499"
                           y3="1.34977"
                           yFract="0.30094401"
                           z3="7.50559"
                           zFract="0.34504326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55014"
                           xFract="0.28579488"
                           y3="3.60654"
                           yFract="0.80411226"
                           z3="7.69398"
                           zFract="0.34650071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87848"
                           xFract="0.79624441"
                           y3="1.32275"
                           yFract="0.29491965"
                           z3="7.70406"
                           zFract="0.34695722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13479"
                           xFract="0.78917345"
                           y3="3.57331"
                           yFract="0.79670332"
                           z3="7.78785"
                           zFract="0.34352411"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.98202"
                           xFract="0.5070492"
                           y3="2.36616"
                           yFract="0.52755779"
                           z3="9.94462"
                           zFract="0.45344285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15215"
                           xFract="0.76441868"
                           y3="3.82642"
                           yFract="0.85313659"
                           z3="10.34838"
                           zFract="0.46377923"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87597"
                           xFract="0.89955512"
                           y3="3.86963"
                           yFract="0.86277067"
                           z3="10.48851"
                           zFract="0.46822555"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08249"
                           xFract="0.13702858"
                           y3="0.65052"
                           yFract="0.1450396"
                           z3="5.39128"
                           zFract="0.24998667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36404"
                           xFract="0.13649762"
                           y3="2.88613"
                           yFract="0.64349003"
                           z3="5.50032"
                           zFract="0.24769621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68359"
                           xFract="0.64122956"
                           y3="0.63852"
                           yFract="0.14236408"
                           z3="5.49164"
                           zFract="0.24723313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96184"
                           xFract="0.63977185"
                           y3="2.87673"
                           yFract="0.64139421"
                           z3="5.63824"
                           zFract="0.2467188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28277"
                           xFract="0.29143065"
                           y3="1.34965"
                           yFract="0.30091726"
                           z3="7.5075"
                           zFract="0.34513453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55071"
                           xFract="0.28589286"
                           y3="3.60665"
                           yFract="0.80413679"
                           z3="7.69404"
                           zFract="0.34650172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8784"
                           xFract="0.79626338"
                           y3="1.32244"
                           yFract="0.29485053"
                           z3="7.70301"
                           zFract="0.34690846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1353"
                           xFract="0.78921207"
                           y3="3.57385"
                           yFract="0.79682372"
                           z3="7.78849"
                           zFract="0.34355191"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.98137"
                           xFract="0.50700573"
                           y3="2.36542"
                           yFract="0.5273928"
                           z3="9.94274"
                           zFract="0.45335732"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14891"
                           xFract="0.76391446"
                           y3="3.82532"
                           yFract="0.85289134"
                           z3="10.35252"
                           zFract="0.46398562"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87681"
                           xFract="0.89981192"
                           y3="3.86878"
                           yFract="0.86258116"
                           z3="10.49216"
                           zFract="0.46839664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0834"
                           xFract="0.13727337"
                           y3="0.6499"
                           yFract="0.14490136"
                           z3="5.39212"
                           zFract="0.25002468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36525"
                           xFract="0.13677375"
                           y3="2.88575"
                           yFract="0.6434053"
                           z3="5.50241"
                           zFract="0.2477919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68229"
                           xFract="0.6408816"
                           y3="0.63939"
                           yFract="0.14255806"
                           z3="5.49086"
                           zFract="0.24719866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96183"
                           xFract="0.63965885"
                           y3="2.87773"
                           yFract="0.64161717"
                           z3="5.63752"
                           zFract="0.24668321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28286"
                           xFract="0.29150247"
                           y3="1.34916"
                           yFract="0.30080801"
                           z3="7.5132"
                           zFract="0.34540384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55213"
                           xFract="0.28608631"
                           y3="3.60738"
                           yFract="0.80429955"
                           z3="7.69217"
                           zFract="0.34640823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87778"
                           xFract="0.79625347"
                           y3="1.32145"
                           yFract="0.2946298"
                           z3="7.69915"
                           zFract="0.34672991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13625"
                           xFract="0.78920026"
                           y3="3.57561"
                           yFract="0.79721613"
                           z3="7.7897"
                           zFract="0.34360328"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.97772"
                           xFract="0.50672433"
                           y3="2.3616"
                           yFract="0.5265411"
                           z3="9.93931"
                           zFract="0.4532125"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14615"
                           xFract="0.76362299"
                           y3="3.82314"
                           yFract="0.85240529"
                           z3="10.36607"
                           zFract="0.4646361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87427"
                           xFract="0.8995652"
                           y3="3.86658"
                           yFract="0.86209065"
                           z3="10.50206"
                           zFract="0.46887442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08614"
                           xFract="0.13800966"
                           y3="0.64804"
                           yFract="0.14448666"
                           z3="5.39463"
                           zFract="0.25013823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36889"
                           xFract="0.13760519"
                           y3="2.8846"
                           yFract="0.6431489"
                           z3="5.50866"
                           zFract="0.248078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67839"
                           xFract="0.63983997"
                           y3="0.64198"
                           yFract="0.14313552"
                           z3="5.4885"
                           zFract="0.24709431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96182"
                           xFract="0.63932262"
                           y3="2.88074"
                           yFract="0.64228828"
                           z3="5.63536"
                           zFract="0.24657637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28311"
                           xFract="0.29171629"
                           y3="1.34767"
                           yFract="0.3004758"
                           z3="7.53033"
                           zFract="0.34621328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55641"
                           xFract="0.28666943"
                           y3="3.60958"
                           yFract="0.80479006"
                           z3="7.68654"
                           zFract="0.34612675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87591"
                           xFract="0.79622068"
                           y3="1.31849"
                           yFract="0.29396984"
                           z3="7.68759"
                           zFract="0.3461952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13912"
                           xFract="0.78916871"
                           y3="3.58089"
                           yFract="0.79839335"
                           z3="7.79335"
                           zFract="0.34375827"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.96678"
                           xFract="0.50587986"
                           y3="2.35016"
                           yFract="0.52399044"
                           z3="9.92902"
                           zFract="0.45277801"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13787"
                           xFract="0.76274746"
                           y3="3.81661"
                           yFract="0.85094936"
                           z3="10.40674"
                           zFract="0.46658847"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.86665"
                           xFract="0.89882616"
                           y3="3.85997"
                           yFract="0.86061688"
                           z3="10.53176"
                           zFract="0.47030779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.09161"
                           xFract="0.13948033"
                           y3="0.64432"
                           yFract="0.14365725"
                           z3="5.39964"
                           zFract="0.25036488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37617"
                           xFract="0.13926807"
                           y3="2.8823"
                           yFract="0.64263609"
                           z3="5.52117"
                           zFract="0.24865068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67059"
                           xFract="0.63775448"
                           y3="0.64718"
                           yFract="0.14429491"
                           z3="5.48379"
                           zFract="0.24688606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96178"
                           xFract="0.63864629"
                           y3="2.88676"
                           yFract="0.64363049"
                           z3="5.63103"
                           zFract="0.24636227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28361"
                           xFract="0.2921417"
                           y3="1.34471"
                           yFract="0.29981584"
                           z3="7.56459"
                           zFract="0.34783212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56496"
                           xFract="0.28783372"
                           y3="3.61398"
                           yFract="0.80577108"
                           z3="7.67529"
                           zFract="0.3455643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87217"
                           xFract="0.79615623"
                           y3="1.31256"
                           yFract="0.29264769"
                           z3="7.66446"
                           zFract="0.34512532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14486"
                           xFract="0.7891056"
                           y3="3.59145"
                           yFract="0.80074781"
                           z3="7.80064"
                           zFract="0.3440678"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.9449"
                           xFract="0.50419315"
                           y3="2.32726"
                           yFract="0.51888467"
                           z3="9.90844"
                           zFract="0.45190905"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12131"
                           xFract="0.76099863"
                           y3="3.80353"
                           yFract="0.84803305"
                           z3="10.48807"
                           zFract="0.47049278"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.85142"
                           xFract="0.89735111"
                           y3="3.84674"
                           yFract="0.85766713"
                           z3="10.59117"
                           zFract="0.47317499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.10256"
                           xFract="0.14242358"
                           y3="0.63688"
                           yFract="0.14199843"
                           z3="5.40968"
                           zFract="0.25081909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39074"
                           xFract="0.14259465"
                           y3="2.87771"
                           yFract="0.64161271"
                           z3="5.54618"
                           zFract="0.24979551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6550"
                           xFract="0.63358765"
                           y3="0.65756"
                           yFract="0.14660923"
                           z3="5.47435"
                           zFract="0.24646862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96171"
                           xFract="0.63729557"
                           y3="2.8988"
                           yFract="0.64631493"
                           z3="5.62239"
                           zFract="0.245935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28462"
                           xFract="0.29299556"
                           y3="1.33878"
                           yFract="0.29849369"
                           z3="7.6331"
                           zFract="0.35106933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58206"
                           xFract="0.29016341"
                           y3="3.62277"
                           yFract="0.8077309"
                           z3="7.65279"
                           zFract="0.34443941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86469"
                           xFract="0.79602511"
                           y3="1.30072"
                           yFract="0.29000785"
                           z3="7.61821"
                           zFract="0.34298601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15634"
                           xFract="0.78897827"
                           y3="3.61258"
                           yFract="0.80545894"
                           z3="7.81522"
                           zFract="0.34468682"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.90115"
                           xFract="0.50082054"
                           y3="2.28147"
                           yFract="0.50867535"
                           z3="9.86727"
                           zFract="0.45017062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08819"
                           xFract="0.75749984"
                           y3="3.77738"
                           yFract="0.84220266"
                           z3="10.65074"
                           zFract="0.47830184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.82096"
                           xFract="0.89439879"
                           y3="3.8203"
                           yFract="0.85177208"
                           z3="10.70999"
                           zFract="0.47890936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.10544"
                           xFract="0.142555"
                           y3="0.64071"
                           yFract="0.14285237"
                           z3="5.40242"
                           zFract="0.25046207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38952"
                           xFract="0.14244097"
                           y3="2.87697"
                           yFract="0.64144772"
                           z3="5.54766"
                           zFract="0.24987005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65408"
                           xFract="0.63343867"
                           y3="0.6573"
                           yFract="0.14655126"
                           z3="5.47891"
                           zFract="0.24668671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96562"
                           xFract="0.63812035"
                           y3="2.89818"
                           yFract="0.64617669"
                           z3="5.62384"
                           zFract="0.24599312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28392"
                           xFract="0.2925126"
                           y3="1.34191"
                           yFract="0.29919155"
                           z3="7.64358"
                           zFract="0.35156025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58543"
                           xFract="0.29077383"
                           y3="3.62314"
                           yFract="0.80781339"
                           z3="7.65253"
                           zFract="0.34441681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86798"
                           xFract="0.79624357"
                           y3="1.30448"
                           yFract="0.29084618"
                           z3="7.61182"
                           zFract="0.34266896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15567"
                           xFract="0.78920414"
                           y3="3.60938"
                           yFract="0.80474547"
                           z3="7.8125"
                           zFract="0.34456585"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.88541"
                           xFract="0.49943459"
                           y3="2.26655"
                           yFract="0.5053488"
                           z3="9.86003"
                           zFract="0.44989959"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08327"
                           xFract="0.75740495"
                           y3="3.76967"
                           yFract="0.84048364"
                           z3="10.70132"
                           zFract="0.48071374"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.80764"
                           xFract="0.8927388"
                           y3="3.81206"
                           yFract="0.8499349"
                           z3="10.74748"
                           zFract="0.48072919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.11407"
                           xFract="0.14294844"
                           y3="0.65219"
                           yFract="0.14541194"
                           z3="5.38065"
                           zFract="0.24939155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38586"
                           xFract="0.14197995"
                           y3="2.87475"
                           yFract="0.64095275"
                           z3="5.55208"
                           zFract="0.25009272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65131"
                           xFract="0.63299311"
                           y3="0.65649"
                           yFract="0.14637067"
                           z3="5.49257"
                           zFract="0.24734012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97734"
                           xFract="0.64059496"
                           y3="2.8963"
                           yFract="0.64575753"
                           z3="5.6282"
                           zFract="0.24616801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28183"
                           xFract="0.29106234"
                           y3="1.35133"
                           yFract="0.30129183"
                           z3="7.67503"
                           zFract="0.3530334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59554"
                           xFract="0.29260622"
                           y3="3.62424"
                           yFract="0.80805865"
                           z3="7.65172"
                           zFract="0.34434761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87785"
                           xFract="0.79689894"
                           y3="1.31576"
                           yFract="0.29336116"
                           z3="7.59267"
                           zFract="0.34171872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15366"
                           xFract="0.78988175"
                           y3="3.59978"
                           yFract="0.80260506"
                           z3="7.80435"
                           zFract="0.34420342"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.83818"
                           xFract="0.4952748"
                           y3="2.22179"
                           yFract="0.49536913"
                           z3="9.83832"
                           zFract="0.44908701"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06852"
                           xFract="0.75712"
                           y3="3.74656"
                           yFract="0.83533105"
                           z3="10.85307"
                           zFract="0.48794985"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.76766"
                           xFract="0.88775607"
                           y3="3.78733"
                           yFract="0.84442111"
                           z3="10.85996"
                           zFract="0.48618924"/>
                  </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="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.11476"
                           xFract="0.14296855"
                           y3="0.65321"
                           yFract="0.14563936"
                           z3="5.37863"
                           zFract="0.24929262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38551"
                           xFract="0.14192561"
                           y3="2.87463"
                           yFract="0.640926"
                           z3="5.5522"
                           zFract="0.25009959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65124"
                           xFract="0.63299623"
                           y3="0.65634"
                           yFract="0.14633722"
                           z3="5.4939"
                           zFract="0.24740328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97835"
                           xFract="0.64081577"
                           y3="2.89607"
                           yFract="0.64570625"
                           z3="5.62859"
                           zFract="0.24618387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28161"
                           xFract="0.29092207"
                           y3="1.35221"
                           yFract="0.30148803"
                           z3="7.67728"
                           zFract="0.35313865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59628"
                           xFract="0.29272596"
                           y3="3.62445"
                           yFract="0.80810547"
                           z3="7.65175"
                           zFract="0.34434654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87896"
                           xFract="0.79699692"
                           y3="1.31681"
                           yFract="0.29359527"
                           z3="7.59135"
                           zFract="0.34165153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15342"
                           xFract="0.78994752"
                           y3="3.59877"
                           yFract="0.80237987"
                           z3="7.80346"
                           zFract="0.34416383"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.83387"
                           xFract="0.49488803"
                           y3="2.21777"
                           yFract="0.49447283"
                           z3="9.83672"
                           zFract="0.44903072"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06504"
                           xFract="0.75669599"
                           y3="3.74432"
                           yFract="0.83483162"
                           z3="10.86672"
                           zFract="0.48860722"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.76621"
                           xFract="0.8877112"
                           y3="3.78521"
                           yFract="0.84394843"
                           z3="10.87017"
                           zFract="0.48667836"/>
                  </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"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.11683"
                           xFract="0.14303"
                           y3="0.65626"
                           yFract="0.14631938"
                           z3="5.37259"
                           zFract="0.24899676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38448"
                           xFract="0.14176313"
                           y3="2.8743"
                           yFract="0.64085242"
                           z3="5.55257"
                           zFract="0.25012056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65103"
                           xFract="0.63300894"
                           y3="0.65586"
                           yFract="0.1462302"
                           z3="5.49789"
                           zFract="0.24759281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98137"
                           xFract="0.64147625"
                           y3="2.89538"
                           yFract="0.6455524"
                           z3="5.62974"
                           zFract="0.24623053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28095"
                           xFract="0.29050016"
                           y3="1.35486"
                           yFract="0.30207887"
                           z3="7.68401"
                           zFract="0.35345345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59851"
                           xFract="0.293086"
                           y3="3.62509"
                           yFract="0.80824816"
                           z3="7.65182"
                           zFract="0.34434234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88231"
                           xFract="0.79729473"
                           y3="1.31996"
                           yFract="0.29429759"
                           z3="7.58741"
                           zFract="0.34145083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1527"
                           xFract="0.79014596"
                           y3="3.59573"
                           yFract="0.80170207"
                           z3="7.80081"
                           zFract="0.34404604"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.82092"
                           xFract="0.4937216"
                           y3="2.20573"
                           yFract="0.4917884"
                           z3="9.83192"
                           zFract="0.44886188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0546"
                           xFract="0.75542064"
                           y3="3.73763"
                           yFract="0.83334002"
                           z3="10.90767"
                           zFract="0.4905793"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.76185"
                           xFract="0.88757464"
                           y3="3.77885"
                           yFract="0.84253041"
                           z3="10.90081"
                           zFract="0.48814623"/>
                  </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="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12097"
                           xFract="0.14315179"
                           y3="0.66237"
                           yFract="0.14768167"
                           z3="5.3605"
                           zFract="0.24840458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3824"
                           xFract="0.14143431"
                           y3="2.87364"
                           yFract="0.64070527"
                           z3="5.5533"
                           zFract="0.25016208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65061"
                           xFract="0.63303325"
                           y3="0.65491"
                           yFract="0.14601839"
                           z3="5.50587"
                           zFract="0.24797186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98743"
                           xFract="0.6428022"
                           y3="2.89399"
                           yFract="0.64524249"
                           z3="5.63204"
                           zFract="0.24632381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27962"
                           xFract="0.28965551"
                           y3="1.36015"
                           yFract="0.30325833"
                           z3="7.69749"
                           zFract="0.35408403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60298"
                           xFract="0.29380692"
                           y3="3.62638"
                           yFract="0.80853578"
                           z3="7.65197"
                           zFract="0.34433435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8890"
                           xFract="0.79788841"
                           y3="1.32626"
                           yFract="0.29570223"
                           z3="7.57953"
                           zFract="0.34104947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15127"
                           xFract="0.79054364"
                           y3="3.58966"
                           yFract="0.80034871"
                           z3="7.79549"
                           zFract="0.34380947"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.79502"
                           xFract="0.49138876"
                           y3="2.18165"
                           yFract="0.48641954"
                           z3="9.82233"
                           zFract="0.44852466"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03371"
                           xFract="0.75286912"
                           y3="3.72424"
                           yFract="0.83035459"
                           z3="10.98957"
                           zFract="0.49452349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.75312"
                           xFract="0.88729848"
                           y3="3.76614"
                           yFract="0.8396966"
                           z3="10.96208"
                           zFract="0.4910815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12925"
                           xFract="0.14339649"
                           y3="0.67458"
                           yFract="0.150404"
                           z3="5.33632"
                           zFract="0.24722021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37826"
                           xFract="0.14078164"
                           y3="2.87231"
                           yFract="0.64040873"
                           z3="5.55477"
                           zFract="0.25024556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64978"
                           xFract="0.63308381"
                           y3="0.65301"
                           yFract="0.14559477"
                           z3="5.52182"
                           zFract="0.24872947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99954"
                           xFract="0.64545217"
                           y3="2.89121"
                           yFract="0.64462266"
                           z3="5.63663"
                           zFract="0.24650992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27698"
                           xFract="0.28796898"
                           y3="1.37074"
                           yFract="0.30561947"
                           z3="7.72444"
                           zFract="0.35534464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61192"
                           xFract="0.29524985"
                           y3="3.62895"
                           yFract="0.80910879"
                           z3="7.65228"
                           zFract="0.34431888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90239"
                           xFract="0.79907881"
                           y3="1.33885"
                           yFract="0.29850929"
                           z3="7.56376"
                           zFract="0.34024625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1484"
                           xFract="0.79133708"
                           y3="3.57752"
                           yFract="0.79764198"
                           z3="7.78486"
                           zFract="0.34333683"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74323"
                           xFract="0.486725"
                           y3="2.13349"
                           yFract="0.47568181"
                           z3="9.80313"
                           zFract="0.44784927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99192"
                           xFract="0.74776415"
                           y3="3.69746"
                           yFract="0.82438374"
                           z3="11.15337"
                           zFract="0.5024119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.73568"
                           xFract="0.88675224"
                           y3="3.7407"
                           yFract="0.83402451"
                           z3="11.08462"
                           zFract="0.49695203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a15" 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.1263"
                           xFract="0.1433104"
                           y3="0.67022"
                           yFract="0.1494319"
                           z3="5.34494"
                           zFract="0.24764244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37974"
                           xFract="0.14101556"
                           y3="2.87278"
                           yFract="0.64051352"
                           z3="5.55424"
                           zFract="0.25021551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65008"
                           xFract="0.63306629"
                           y3="0.65369"
                           yFract="0.14574638"
                           z3="5.51612"
                           zFract="0.24845871"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99522"
                           xFract="0.64450704"
                           y3="2.8922"
                           yFract="0.64484339"
                           z3="5.63499"
                           zFract="0.24644341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27792"
                           xFract="0.28857052"
                           y3="1.36696"
                           yFract="0.30477668"
                           z3="7.71482"
                           zFract="0.35489466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60873"
                           xFract="0.2947353"
                           y3="3.62803"
                           yFract="0.80890366"
                           z3="7.65217"
                           zFract="0.34432444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89761"
                           xFract="0.79865337"
                           y3="1.33436"
                           yFract="0.2975082"
                           z3="7.56939"
                           zFract="0.340533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14943"
                           xFract="0.79105531"
                           y3="3.58185"
                           yFract="0.7986074"
                           z3="7.78866"
                           zFract="0.34350579"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.76171"
                           xFract="0.48838968"
                           y3="2.15067"
                           yFract="0.47951225"
                           z3="9.80998"
                           zFract="0.44809022"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00684"
                           xFract="0.74958686"
                           y3="3.70702"
                           yFract="0.82651523"
                           z3="11.09492"
                           zFract="0.49959699"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.74191"
                           xFract="0.88694824"
                           y3="3.74978"
                           yFract="0.83604898"
                           z3="11.04089"
                           zFract="0.49485703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.1264"
                           xFract="0.14335417"
                           y3="0.6700"
                           yFract="0.14938285"
                           z3="5.34411"
                           zFract="0.24760338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38039"
                           xFract="0.1410857"
                           y3="2.87328"
                           yFract="0.640625"
                           z3="5.55317"
                           zFract="0.25016235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65076"
                           xFract="0.63321996"
                           y3="0.65349"
                           yFract="0.14570179"
                           z3="5.51704"
                           zFract="0.24850046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99507"
                           xFract="0.64446582"
                           y3="2.89231"
                           yFract="0.64486792"
                           z3="5.63446"
                           zFract="0.24641867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27741"
                           xFract="0.28845082"
                           y3="1.36715"
                           yFract="0.30481905"
                           z3="7.71387"
                           zFract="0.35485103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60858"
                           xFract="0.29454749"
                           y3="3.62946"
                           yFract="0.8092225"
                           z3="7.65192"
                           zFract="0.34431069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89968"
                           xFract="0.79904023"
                           y3="1.33448"
                           yFract="0.29753496"
                           z3="7.57019"
                           zFract="0.34056454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1495"
                           xFract="0.79112882"
                           y3="3.58131"
                           yFract="0.798487"
                           z3="7.78793"
                           zFract="0.34347207"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.75687"
                           xFract="0.48791487"
                           y3="2.14652"
                           yFract="0.47858697"
                           z3="9.81049"
                           zFract="0.44813517"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00407"
                           xFract="0.74935121"
                           y3="3.70432"
                           yFract="0.82591324"
                           z3="11.11067"
                           zFract="0.5003521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.73872"
                           xFract="0.88663361"
                           y3="3.74706"
                           yFract="0.83544253"
                           z3="11.0531"
                           zFract="0.49544648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12669"
                           xFract="0.14348353"
                           y3="0.66934"
                           yFract="0.14923569"
                           z3="5.3416"
                           zFract="0.2474853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38234"
                           xFract="0.1412961"
                           y3="2.87478"
                           yFract="0.64095944"
                           z3="5.54994"
                           zFract="0.25000193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65279"
                           xFract="0.63367906"
                           y3="0.65289"
                           yFract="0.14556801"
                           z3="5.51977"
                           zFract="0.24862433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99465"
                           xFract="0.64434686"
                           y3="2.89265"
                           yFract="0.64494373"
                           z3="5.63287"
                           zFract="0.24634435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27585"
                           xFract="0.28808592"
                           y3="1.36772"
                           yFract="0.30494613"
                           z3="7.71101"
                           zFract="0.35471973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60811"
                           xFract="0.29398016"
                           y3="3.63375"
                           yFract="0.81017899"
                           z3="7.65116"
                           zFract="0.34426905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90586"
                           xFract="0.80019169"
                           y3="1.33487"
                           yFract="0.29762191"
                           z3="7.57262"
                           zFract="0.34066063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14973"
                           xFract="0.7913521"
                           y3="3.5797"
                           yFract="0.79812803"
                           z3="7.78577"
                           zFract="0.34337225"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74235"
                           xFract="0.48649157"
                           y3="2.13406"
                           yFract="0.4758089"
                           z3="9.81204"
                           zFract="0.44827096"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99577"
                           xFract="0.74864618"
                           y3="3.69622"
                           yFract="0.82410727"
                           z3="11.15793"
                           zFract="0.50261787"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.72918"
                           xFract="0.8856944"
                           y3="3.73891"
                           yFract="0.83362541"
                           z3="11.08973"
                           zFract="0.49721471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12728"
                           xFract="0.1437442"
                           y3="0.66802"
                           yFract="0.14894139"
                           z3="5.3366"
                           zFract="0.24725006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38625"
                           xFract="0.14171994"
                           y3="2.87777"
                           yFract="0.64162609"
                           z3="5.54348"
                           zFract="0.24968107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65687"
                           xFract="0.6346"
                           y3="0.6517"
                           yFract="0.14530269"
                           z3="5.52523"
                           zFract="0.24887198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99379"
                           xFract="0.64410508"
                           y3="2.89333"
                           yFract="0.64509534"
                           z3="5.62969"
                           zFract="0.24619576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27273"
                           xFract="0.28735613"
                           y3="1.36886"
                           yFract="0.30520031"
                           z3="7.70529"
                           zFract="0.35445713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60718"
                           xFract="0.29284745"
                           y3="3.64233"
                           yFract="0.81209198"
                           z3="7.64964"
                           zFract="0.34418574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91823"
                           xFract="0.80249876"
                           y3="1.33563"
                           yFract="0.29779136"
                           z3="7.57747"
                           zFract="0.34085235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15019"
                           xFract="0.79179754"
                           y3="3.57649"
                           yFract="0.79741233"
                           z3="7.78143"
                           zFract="0.34317166"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.71331"
                           xFract="0.48364385"
                           y3="2.10915"
                           yFract="0.47025498"
                           z3="9.81514"
                           zFract="0.44854252"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97916"
                           xFract="0.74723419"
                           y3="3.68002"
                           yFract="0.82049533"
                           z3="11.25245"
                           zFract="0.50714943"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.71008"
                           xFract="0.88381213"
                           y3="3.72261"
                           yFract="0.82999117"
                           z3="11.16299"
                           zFract="0.50075122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12845"
                           xFract="0.14426471"
                           y3="0.66537"
                           yFract="0.14835055"
                           z3="5.32658"
                           zFract="0.24677867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39406"
                           xFract="0.14256346"
                           y3="2.88377"
                           yFract="0.64296384"
                           z3="5.53057"
                           zFract="0.24903981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66502"
                           xFract="0.63644107"
                           y3="0.64931"
                           yFract="0.14476982"
                           z3="5.53616"
                           zFract="0.2493678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99208"
                           xFract="0.64362455"
                           y3="2.89468"
                           yFract="0.64539633"
                           z3="5.62333"
                           zFract="0.24589856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26649"
                           xFract="0.28589653"
                           y3="1.37114"
                           yFract="0.30570865"
                           z3="7.69385"
                           zFract="0.35393194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60531"
                           xFract="0.29058121"
                           y3="3.65948"
                           yFract="0.81591574"
                           z3="7.6466"
                           zFract="0.34401916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94298"
                           xFract="0.80711262"
                           y3="1.33717"
                           yFract="0.29813472"
                           z3="7.58718"
                           zFract="0.34123618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15111"
                           xFract="0.79269064"
                           y3="3.57005"
                           yFract="0.79597647"
                           z3="7.77276"
                           zFract="0.34277097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.65523"
                           xFract="0.47795064"
                           y3="2.05931"
                           yFract="0.45914268"
                           z3="9.82134"
                           zFract="0.44908567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94595"
                           xFract="0.74441104"
                           y3="3.64763"
                           yFract="0.81327367"
                           z3="11.44148"
                           zFract="0.51621204"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.6719"
                           xFract="0.88005257"
                           y3="3.6900"
                           yFract="0.82272046"
                           z3="11.30951"
                           zFract="0.50782421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.13079"
                           xFract="0.14530351"
                           y3="0.66009"
                           yFract="0.14717332"
                           z3="5.30654"
                           zFract="0.24583586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40969"
                           xFract="0.14425467"
                           y3="2.89575"
                           yFract="0.6456349"
                           z3="5.50475"
                           zFract="0.2477573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68133"
                           xFract="0.64012515"
                           y3="0.64453"
                           yFract="0.14370407"
                           z3="5.55802"
                           zFract="0.25035941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98865"
                           xFract="0.64266156"
                           y3="2.89738"
                           yFract="0.64599832"
                           z3="5.61062"
                           zFract="0.24530468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25402"
                           xFract="0.28298038"
                           y3="1.37569"
                           yFract="0.30672312"
                           z3="7.67097"
                           zFract="0.35288154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60158"
                           xFract="0.28604955"
                           y3="3.69379"
                           yFract="0.82356548"
                           z3="7.64053"
                           zFract="0.34368642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99247"
                           xFract="0.81634063"
                           y3="1.34023"
                           yFract="0.29881698"
                           z3="7.60659"
                           zFract="0.34200344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15295"
                           xFract="0.79447574"
                           y3="3.55718"
                           yFract="0.79310698"
                           z3="7.75542"
                           zFract="0.34196958"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53906"
                           xFract="0.46656118"
                           y3="1.95964"
                           yFract="0.43692031"
                           z3="9.83374"
                           zFract="0.450172"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.87953"
                           xFract="0.73876585"
                           y3="3.58284"
                           yFract="0.79882812"
                           z3="11.81955"
                           zFract="0.53433775"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.59552"
                           xFract="0.87252846"
                           y3="3.62479"
                           yFract="0.80818127"
                           z3="11.60255"
                           zFract="0.52197023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12992"
                           xFract="0.14491763"
                           y3="0.66205"
                           yFract="0.14761032"
                           z3="5.3140"
                           zFract="0.24618683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40387"
                           xFract="0.14362483"
                           y3="2.89129"
                           yFract="0.6446405"
                           z3="5.51436"
                           zFract="0.24823465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67526"
                           xFract="0.63875506"
                           y3="0.6463"
                           yFract="0.14409871"
                           z3="5.54988"
                           zFract="0.24999017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98993"
                           xFract="0.64302009"
                           y3="2.89638"
                           yFract="0.64577536"
                           z3="5.61535"
                           zFract="0.24552568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25866"
                           xFract="0.28406513"
                           y3="1.3740"
                           yFract="0.30634632"
                           z3="7.67949"
                           zFract="0.35327269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60297"
                           xFract="0.28773654"
                           y3="3.68102"
                           yFract="0.82071829"
                           z3="7.64279"
                           zFract="0.3438103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.97405"
                           xFract="0.81290612"
                           y3="1.33909"
                           yFract="0.2985628"
                           z3="7.59937"
                           zFract="0.34171807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15226"
                           xFract="0.79381035"
                           y3="3.56197"
                           yFract="0.79417496"
                           z3="7.76188"
                           zFract="0.34226816"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.58229"
                           xFract="0.47079949"
                           y3="1.99673"
                           yFract="0.44518987"
                           z3="9.82912"
                           zFract="0.44976748"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90425"
                           xFract="0.74086723"
                           y3="3.60695"
                           yFract="0.80420368"
                           z3="11.67885"
                           zFract="0.52759221"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.62395"
                           xFract="0.87532933"
                           y3="3.64906"
                           yFract="0.8135925"
                           z3="11.4935"
                           zFract="0.516706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12933"
                           xFract="0.14511121"
                           y3="0.65928"
                           yFract="0.14699272"
                           z3="5.32264"
                           zFract="0.24660053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40933"
                           xFract="0.14467597"
                           y3="2.89133"
                           yFract="0.64464942"
                           z3="5.50688"
                           zFract="0.24786615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68029"
                           xFract="0.63928104"
                           y3="0.65032"
                           yFract="0.14499501"
                           z3="5.54507"
                           zFract="0.24974215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98415"
                           xFract="0.64198261"
                           y3="2.89566"
                           yFract="0.64561483"
                           z3="5.61539"
                           zFract="0.24554544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26711"
                           xFract="0.28600307"
                           y3="1.37126"
                           yFract="0.30573541"
                           z3="7.65188"
                           zFract="0.35195108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60119"
                           xFract="0.28843751"
                           y3="3.67161"
                           yFract="0.81862024"
                           z3="7.64661"
                           zFract="0.34401126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96665"
                           xFract="0.811049"
                           y3="1.34293"
                           yFract="0.29941897"
                           z3="7.61708"
                           zFract="0.34256803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1568"
                           xFract="0.79387287"
                           y3="3.56931"
                           yFract="0.79581148"
                           z3="7.76366"
                           zFract="0.34232673"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.55465"
                           xFract="0.46777708"
                           y3="1.97583"
                           yFract="0.44053002"
                           z3="9.83596"
                           zFract="0.45020465"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89964"
                           xFract="0.74215502"
                           y3="3.58733"
                           yFract="0.79982921"
                           z3="11.78763"
                           zFract="0.53276721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.58432"
                           xFract="0.87007331"
                           y3="3.6274"
                           yFract="0.8087632"
                           z3="11.58656"
                           zFract="0.52124427"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12903"
                           xFract="0.14520647"
                           y3="0.6579"
                           yFract="0.14668504"
                           z3="5.32693"
                           zFract="0.24680597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41204"
                           xFract="0.14519767"
                           y3="2.89135"
                           yFract="0.64465388"
                           z3="5.50317"
                           zFract="0.24768337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68278"
                           xFract="0.6395403"
                           y3="0.65232"
                           yFract="0.14544092"
                           z3="5.54268"
                           zFract="0.24961894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98128"
                           xFract="0.64146774"
                           y3="2.8953"
                           yFract="0.64553457"
                           z3="5.6154"
                           zFract="0.2455548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2713"
                           xFract="0.28696416"
                           y3="1.3699"
                           yFract="0.30543218"
                           z3="7.63817"
                           zFract="0.35129484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60031"
                           xFract="0.28878715"
                           y3="3.66693"
                           yFract="0.81757679"
                           z3="7.64851"
                           zFract="0.3441112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96298"
                           xFract="0.81012736"
                           y3="1.34484"
                           yFract="0.29984482"
                           z3="7.62588"
                           zFract="0.34299035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15906"
                           xFract="0.79390441"
                           y3="3.57296"
                           yFract="0.79662529"
                           z3="7.76455"
                           zFract="0.34235607"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.54091"
                           xFract="0.46627356"
                           y3="1.96545"
                           yFract="0.4382157"
                           z3="9.83936"
                           zFract="0.45042194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89735"
                           xFract="0.74279516"
                           y3="3.57758"
                           yFract="0.79765536"
                           z3="11.84167"
                           zFract="0.53533806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.56464"
                           xFract="0.86746251"
                           y3="3.61665"
                           yFract="0.80636638"
                           z3="11.63279"
                           zFract="0.52349873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.12868"
                           xFract="0.14522544"
                           y3="0.65712"
                           yFract="0.14651113"
                           z3="5.33087"
                           zFract="0.24699405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41346"
                           xFract="0.14549441"
                           y3="2.89115"
                           yFract="0.64460929"
                           z3="5.50099"
                           zFract="0.24757682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68442"
                           xFract="0.63969188"
                           y3="0.65381"
                           yFract="0.14577313"
                           z3="5.54021"
                           zFract="0.24949526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97945"
                           xFract="0.64115615"
                           y3="2.89492"
                           yFract="0.64544984"
                           z3="5.61602"
                           zFract="0.24558994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2747"
                           xFract="0.28775364"
                           y3="1.36871"
                           yFract="0.30516686"
                           z3="7.62788"
                           zFract="0.35080185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59967"
                           xFract="0.28916209"
                           y3="3.66244"
                           yFract="0.8165757"
                           z3="7.65028"
                           zFract="0.344204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95905"
                           xFract="0.80921209"
                           y3="1.34624"
                           yFract="0.30015696"
                           z3="7.63227"
                           zFract="0.34330064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16082"
                           xFract="0.79390593"
                           y3="3.57601"
                           yFract="0.79730531"
                           z3="7.76548"
                           zFract="0.34238975"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.53268"
                           xFract="0.46533662"
                           y3="1.95956"
                           yFract="0.43690247"
                           z3="9.84182"
                           zFract="0.45057151"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89006"
                           xFract="0.7421288"
                           y3="3.57089"
                           yFract="0.79616376"
                           z3="11.87817"
                           zFract="0.53709123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.55768"
                           xFract="0.86685772"
                           y3="3.60998"
                           yFract="0.80487925"
                           z3="11.6608"
                           zFract="0.52485061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.12764"
                           xFract="0.14528315"
                           y3="0.65479"
                           yFract="0.14599163"
                           z3="5.34269"
                           zFract="0.24755825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41772"
                           xFract="0.14638463"
                           y3="2.89055"
                           yFract="0.64447551"
                           z3="5.49444"
                           zFract="0.2472567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68934"
                           xFract="0.6401455"
                           y3="0.65829"
                           yFract="0.14677199"
                           z3="5.53283"
                           zFract="0.24912562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97395"
                           xFract="0.64022056"
                           y3="2.89377"
                           yFract="0.64519344"
                           z3="5.61785"
                           zFract="0.24569402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28487"
                           xFract="0.29011629"
                           y3="1.36514"
                           yFract="0.3043709"
                           z3="7.59702"
                           zFract="0.34932343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59775"
                           xFract="0.2902858"
                           y3="3.64898"
                           yFract="0.81357466"
                           z3="7.65558"
                           zFract="0.34448191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94728"
                           xFract="0.80646903"
                           y3="1.35045"
                           yFract="0.30109562"
                           z3="7.65143"
                           zFract="0.34423095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16609"
                           xFract="0.79390856"
                           y3="3.58516"
                           yFract="0.79934539"
                           z3="7.76828"
                           zFract="0.34249128"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50799"
                           xFract="0.4625258"
                           y3="1.94189"
                           yFract="0.43296277"
                           z3="9.84922"
                           zFract="0.45102117"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.86819"
                           xFract="0.74012971"
                           y3="3.55082"
                           yFract="0.79168896"
                           z3="11.98767"
                           zFract="0.54235074"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.53679"
                           xFract="0.8650381"
                           y3="3.5900"
                           yFract="0.80042451"
                           z3="11.74481"
                           zFract="0.5289053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.12555"
                           xFract="0.14539886"
                           y3="0.65011"
                           yFract="0.14494818"
                           z3="5.36632"
                           zFract="0.24868625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42623"
                           xFract="0.14816313"
                           y3="2.88935"
                           yFract="0.64420796"
                           z3="5.48135"
                           zFract="0.24661696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69918"
                           xFract="0.64105163"
                           y3="0.66726"
                           yFract="0.14877194"
                           z3="5.51806"
                           zFract="0.24838584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96296"
                           xFract="0.63835243"
                           y3="2.89146"
                           yFract="0.6446784"
                           z3="5.62152"
                           zFract="0.24590263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30522"
                           xFract="0.29484352"
                           y3="1.3580"
                           yFract="0.30277897"
                           z3="7.53529"
                           zFract="0.34636609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59392"
                           xFract="0.29253514"
                           y3="3.62206"
                           yFract="0.8075726"
                           z3="7.66619"
                           zFract="0.34503818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92372"
                           xFract="0.80097905"
                           y3="1.35887"
                           yFract="0.30297294"
                           z3="7.68976"
                           zFract="0.34609212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17664"
                           xFract="0.79391574"
                           y3="3.60346"
                           yFract="0.80342555"
                           z3="7.77389"
                           zFract="0.34269479"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45861"
                           xFract="0.45690526"
                           y3="1.90654"
                           yFract="0.42508116"
                           z3="9.8640"
                           zFract="0.45191957"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.82446"
                           xFract="0.73613347"
                           y3="3.51068"
                           yFract="0.78273937"
                           z3="12.20667"
                           zFract="0.55286972"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.49502"
                           xFract="0.8614019"
                           y3="3.55003"
                           yFract="0.79151282"
                           z3="11.91285"
                           zFract="0.5370156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.12479"
                           xFract="0.14543852"
                           y3="0.64843"
                           yFract="0.14457361"
                           z3="5.37481"
                           zFract="0.24909155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42929"
                           xFract="0.14880248"
                           y3="2.88892"
                           yFract="0.64411209"
                           z3="5.47665"
                           zFract="0.24638724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70271"
                           xFract="0.64137646"
                           y3="0.67048"
                           yFract="0.14948987"
                           z3="5.51275"
                           zFract="0.24811991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95901"
                           xFract="0.63767985"
                           y3="2.89064"
                           yFract="0.64449558"
                           z3="5.62284"
                           zFract="0.24597763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31253"
                           xFract="0.29654219"
                           y3="1.35543"
                           yFract="0.30220596"
                           z3="7.51313"
                           zFract="0.34530445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59254"
                           xFract="0.29334232"
                           y3="3.61239"
                           yFract="0.80541658"
                           z3="7.6700"
                           zFract="0.34523795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91526"
                           xFract="0.79900808"
                           y3="1.36189"
                           yFract="0.30364628"
                           z3="7.70352"
                           zFract="0.34676026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18043"
                           xFract="0.79391989"
                           y3="3.61002"
                           yFract="0.80488816"
                           z3="7.7759"
                           zFract="0.34276766"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44088"
                           xFract="0.45488691"
                           y3="1.89385"
                           yFract="0.4222518"
                           z3="9.86931"
                           zFract="0.45224229"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.80876"
                           xFract="0.73469861"
                           y3="3.49627"
                           yFract="0.77952652"
                           z3="12.28531"
                           zFract="0.55664693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.48002"
                           xFract="0.86009682"
                           y3="3.53567"
                           yFract="0.78831113"
                           z3="11.97319"
                           zFract="0.53992787"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.12302"
                           xFract="0.14501858"
                           y3="0.64913"
                           yFract="0.14472968"
                           z3="5.37891"
                           zFract="0.2492888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42619"
                           xFract="0.14811764"
                           y3="2.88969"
                           yFract="0.64428376"
                           z3="5.47674"
                           zFract="0.24639915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70459"
                           xFract="0.6418743"
                           y3="0.66927"
                           yFract="0.14922009"
                           z3="5.50896"
                           zFract="0.24793781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96128"
                           xFract="0.63815758"
                           y3="2.89029"
                           yFract="0.64441754"
                           z3="5.62655"
                           zFract="0.24614659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31257"
                           xFract="0.29668208"
                           y3="1.35424"
                           yFract="0.30194064"
                           z3="7.50658"
                           zFract="0.34499749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59189"
                           xFract="0.29364091"
                           y3="3.60857"
                           yFract="0.80456487"
                           z3="7.67325"
                           zFract="0.34539944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91327"
                           xFract="0.79859337"
                           y3="1.36216"
                           yFract="0.30370648"
                           z3="7.70751"
                           zFract="0.34695368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18208"
                           xFract="0.79412449"
                           y3="3.61105"
                           yFract="0.80511781"
                           z3="7.77552"
                           zFract="0.34274327"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43542"
                           xFract="0.45412898"
                           y3="1.89117"
                           yFract="0.42165427"
                           z3="9.87171"
                           zFract="0.45237567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.80587"
                           xFract="0.73469964"
                           y3="3.49123"
                           yFract="0.77840281"
                           z3="12.31147"
                           zFract="0.55789712"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.47187"
                           xFract="0.85910982"
                           y3="3.53037"
                           yFract="0.78712944"
                           z3="11.99579"
                           zFract="0.54102582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.11769"
                           xFract="0.1437538"
                           y3="0.65124"
                           yFract="0.14520013"
                           z3="5.39122"
                           zFract="0.24988106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41689"
                           xFract="0.14606312"
                           y3="2.8920"
                           yFract="0.6447988"
                           z3="5.47699"
                           zFract="0.24643391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71022"
                           xFract="0.64336701"
                           y3="0.66563"
                           yFract="0.14840852"
                           z3="5.49758"
                           zFract="0.24739109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96807"
                           xFract="0.63958579"
                           y3="2.88925"
                           yFract="0.64418566"
                           z3="5.63768"
                           zFract="0.24665351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31266"
                           xFract="0.29709487"
                           y3="1.35068"
                           yFract="0.3011469"
                           z3="7.48692"
                           zFract="0.34407622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58995"
                           xFract="0.29453974"
                           y3="3.5971"
                           yFract="0.80200753"
                           z3="7.6830"
                           zFract="0.34588391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90729"
                           xFract="0.79734619"
                           y3="1.36298"
                           yFract="0.30388931"
                           z3="7.71949"
                           zFract="0.34753442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18703"
                           xFract="0.79474051"
                           y3="3.61412"
                           yFract="0.8058023"
                           z3="7.77439"
                           zFract="0.34267058"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41904"
                           xFract="0.4518563"
                           y3="1.88312"
                           yFract="0.41985945"
                           z3="9.8789"
                           zFract="0.45277539"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.79722"
                           xFract="0.73470549"
                           y3="3.47612"
                           yFract="0.77503389"
                           z3="12.38996"
                           zFract="0.56164809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.44743"
                           xFract="0.85615075"
                           y3="3.51447"
                           yFract="0.78358439"
                           z3="12.06359"
                           zFract="0.54431964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <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="1.11553"
                           xFract="0.14324069"
                           y3="0.6521"
                           yFract="0.14539187"
                           z3="5.39621"
                           zFract="0.25012114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41311"
                           xFract="0.14522683"
                           y3="2.89295"
                           yFract="0.64501061"
                           z3="5.47709"
                           zFract="0.24644795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71251"
                           xFract="0.64397411"
                           y3="0.66415"
                           yFract="0.14807854"
                           z3="5.49296"
                           zFract="0.24716912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97082"
                           xFract="0.64016409"
                           y3="2.88883"
                           yFract="0.64409202"
                           z3="5.6422"
                           zFract="0.24685939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3127"
                           xFract="0.29726253"
                           y3="1.34924"
                           yFract="0.30082584"
                           z3="7.47894"
                           zFract="0.34370225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58915"
                           xFract="0.29490263"
                           y3="3.59244"
                           yFract="0.80096854"
                           z3="7.68696"
                           zFract="0.34608071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90486"
                           xFract="0.79683975"
                           y3="1.36331"
                           yFract="0.30396288"
                           z3="7.72436"
                           zFract="0.3477705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18903"
                           xFract="0.79498834"
                           y3="3.61537"
                           yFract="0.806081"
                           z3="7.77394"
                           zFract="0.3426415"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41239"
                           xFract="0.45093384"
                           y3="1.87985"
                           yFract="0.41913037"
                           z3="9.88183"
                           zFract="0.45293819"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.79371"
                           xFract="0.73470772"
                           y3="3.46999"
                           yFract="0.77366715"
                           z3="12.42184"
                           zFract="0.56317158"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.4375"
                           xFract="0.85494845"
                           y3="3.50801"
                           yFract="0.78214407"
                           z3="12.09113"
                           zFract="0.54565758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.11049"
                           xFract="0.14214748"
                           y3="0.65317"
                           yFract="0.14563044"
                           z3="5.40235"
                           zFract="0.25042339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40475"
                           xFract="0.14334849"
                           y3="2.89531"
                           yFract="0.6455368"
                           z3="5.47911"
                           zFract="0.24656337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71543"
                           xFract="0.64501397"
                           y3="0.65987"
                           yFract="0.14712427"
                           z3="5.4853"
                           zFract="0.24680667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97753"
                           xFract="0.64147354"
                           y3="2.88872"
                           yFract="0.64406749"
                           z3="5.6521"
                           zFract="0.247307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30852"
                           xFract="0.29674984"
                           y3="1.34658"
                           yFract="0.30023277"
                           z3="7.47401"
                           zFract="0.34348631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58796"
                           xFract="0.2952512"
                           y3="3.58723"
                           yFract="0.79980692"
                           z3="7.69516"
                           zFract="0.34647947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90405"
                           xFract="0.79688862"
                           y3="1.36146"
                           yFract="0.30355041"
                           z3="7.72942"
                           zFract="0.3480145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19143"
                           xFract="0.79555117"
                           y3="3.61448"
                           yFract="0.80588256"
                           z3="7.77236"
                           zFract="0.34256156"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40413"
                           xFract="0.44957239"
                           y3="1.87773"
                           yFract="0.41865769"
                           z3="9.88574"
                           zFract="0.45314992"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.77925"
                           xFract="0.73296949"
                           y3="3.46047"
                           yFract="0.77154457"
                           z3="12.47192"
                           zFract="0.56559046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.43222"
                           xFract="0.85490502"
                           y3="3.49921"
                           yFract="0.78018202"
                           z3="12.1260"
                           zFract="0.54733162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <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="1.1100"
                           xFract="0.14204053"
                           y3="0.65328"
                           yFract="0.14565497"
                           z3="5.40296"
                           zFract="0.25045338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40392"
                           xFract="0.14316248"
                           y3="2.89554"
                           yFract="0.64558808"
                           z3="5.47931"
                           zFract="0.24657481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71571"
                           xFract="0.64511475"
                           y3="0.65945"
                           yFract="0.14703063"
                           z3="5.48454"
                           zFract="0.24677073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97819"
                           xFract="0.64160225"
                           y3="2.88871"
                           yFract="0.64406526"
                           z3="5.65308"
                           zFract="0.24735132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30811"
                           xFract="0.29669945"
                           y3="1.34632"
                           yFract="0.3001748"
                           z3="7.47352"
                           zFract="0.34346482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58784"
                           xFract="0.29528575"
                           y3="3.58671"
                           yFract="0.79969098"
                           z3="7.69597"
                           zFract="0.34651888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90397"
                           xFract="0.79689314"
                           y3="1.36128"
                           yFract="0.30351027"
                           z3="7.72992"
                           zFract="0.34803861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19167"
                           xFract="0.79560757"
                           y3="3.61439"
                           yFract="0.8058625"
                           z3="7.7722"
                           zFract="0.34255348"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40332"
                           xFract="0.44943912"
                           y3="1.87752"
                           yFract="0.41861087"
                           z3="9.88613"
                           zFract="0.45317099"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.77782"
                           xFract="0.73279743"
                           y3="3.45953"
                           yFract="0.77133499"
                           z3="12.47687"
                           zFract="0.56582954"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.4317"
                           xFract="0.85490111"
                           y3="3.49834"
                           yFract="0.77998805"
                           z3="12.12944"
                           zFract="0.54749677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <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="1.10636"
                           xFract="0.14141567"
                           y3="0.65257"
                           yFract="0.14549666"
                           z3="5.40402"
                           zFract="0.25051505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39949"
                           xFract="0.1421561"
                           y3="2.89689"
                           yFract="0.64588907"
                           z3="5.48161"
                           zFract="0.24669378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71577"
                           xFract="0.64543066"
                           y3="0.65671"
                           yFract="0.14641972"
                           z3="5.48121"
                           zFract="0.24661813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98187"
                           xFract="0.6422615"
                           y3="2.88918"
                           yFract="0.64417006"
                           z3="5.65986"
                           zFract="0.24765959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3028"
                           xFract="0.29589389"
                           y3="1.34433"
                           yFract="0.29973111"
                           z3="7.47809"
                           zFract="0.34369894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58721"
                           xFract="0.29526946"
                           y3="3.58576"
                           yFract="0.79947917"
                           z3="7.70217"
                           zFract="0.34681461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90557"
                           xFract="0.79756009"
                           y3="1.35806"
                           yFract="0.30279234"
                           z3="7.73066"
                           zFract="0.34807426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1920"
                           xFract="0.79596568"
                           y3="3.61174"
                           yFract="0.80527165"
                           z3="7.77138"
                           zFract="0.34251829"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4004"
                           xFract="0.44873577"
                           y3="1.87877"
                           yFract="0.41888957"
                           z3="9.8874"
                           zFract="0.45323721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.77533"
                           xFract="0.73283137"
                           y3="3.45489"
                           yFract="0.77030046"
                           z3="12.49908"
                           zFract="0.56689167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.42383"
                           xFract="0.85391382"
                           y3="3.49353"
                           yFract="0.77891561"
                           z3="12.14973"
                           zFract="0.54848417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="1.09966"
                           xFract="0.14026363"
                           y3="0.65128"
                           yFract="0.14520905"
                           z3="5.40598"
                           zFract="0.25062895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39135"
                           xFract="0.14030808"
                           y3="2.89936"
                           yFract="0.64643978"
                           z3="5.48583"
                           zFract="0.24691212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71587"
                           xFract="0.64600864"
                           y3="0.65168"
                           yFract="0.14529823"
                           z3="5.47507"
                           zFract="0.24633674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98865"
                           xFract="0.64347565"
                           y3="2.89005"
                           yFract="0.64436403"
                           z3="5.67235"
                           zFract="0.24822747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29304"
                           xFract="0.29441237"
                           y3="1.34068"
                           yFract="0.29891731"
                           z3="7.4865"
                           zFract="0.34412973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58604"
                           xFract="0.29523652"
                           y3="3.58402"
                           yFract="0.79909122"
                           z3="7.71356"
                           zFract="0.34735792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90852"
                           xFract="0.79878679"
                           y3="1.35215"
                           yFract="0.30147465"
                           z3="7.73202"
                           zFract="0.34813974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19262"
                           xFract="0.79662753"
                           y3="3.60686"
                           yFract="0.80418361"
                           z3="7.76987"
                           zFract="0.34245345"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39503"
                           xFract="0.44744215"
                           y3="1.88107"
                           yFract="0.41940238"
                           z3="9.88974"
                           zFract="0.4533592"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.77075"
                           xFract="0.73289439"
                           y3="3.44635"
                           yFract="0.76839639"
                           z3="12.53993"
                           zFract="0.56884521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40936"
                           xFract="0.85209925"
                           y3="3.48468"
                           yFract="0.77694242"
                           z3="12.18703"
                           zFract="0.55029939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <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="1.09662"
                           xFract="0.14004353"
                           y3="0.64797"
                           yFract="0.14447105"
                           z3="5.40473"
                           zFract="0.25058431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39092"
                           xFract="0.1403449"
                           y3="2.89828"
                           yFract="0.64619899"
                           z3="5.48913"
                           zFract="0.24707076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71188"
                           xFract="0.64525281"
                           y3="0.65154"
                           yFract="0.14526702"
                           z3="5.47526"
                           zFract="0.24635745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98831"
                           xFract="0.64333995"
                           y3="2.89068"
                           yFract="0.64450449"
                           z3="5.67824"
                           zFract="0.24850511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28638"
                           xFract="0.2935113"
                           y3="1.3372"
                           yFract="0.29814141"
                           z3="7.49833"
                           zFract="0.34471254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58543"
                           xFract="0.2951308"
                           y3="3.58391"
                           yFract="0.79906669"
                           z3="7.72165"
                           zFract="0.34774131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90952"
                           xFract="0.79965427"
                           y3="1.34608"
                           yFract="0.30012129"
                           z3="7.73131"
                           zFract="0.34811352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19132"
                           xFract="0.79677603"
                           y3="3.60326"
                           yFract="0.80338096"
                           z3="7.7713"
                           zFract="0.34253064"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39351"
                           xFract="0.44672848"
                           y3="1.88485"
                           yFract="0.42024517"
                           z3="9.89059"
                           zFract="0.45339735"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.76179"
                           xFract="0.73180188"
                           y3="3.44059"
                           yFract="0.76711214"
                           z3="12.56796"
                           zFract="0.57020229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40603"
                           xFract="0.85202855"
                           y3="3.47952"
                           yFract="0.77579195"
                           z3="12.20685"
                           zFract="0.55125212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <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="1.09417"
                           xFract="0.13986752"
                           y3="0.64529"
                           yFract="0.14387352"
                           z3="5.40372"
                           zFract="0.25054824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39058"
                           xFract="0.1403769"
                           y3="2.8974"
                           yFract="0.64600278"
                           z3="5.4918"
                           zFract="0.2471991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70866"
                           xFract="0.64464139"
                           y3="0.65144"
                           yFract="0.14524472"
                           z3="5.47542"
                           zFract="0.24637445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98803"
                           xFract="0.64323029"
                           y3="2.89118"
                           yFract="0.64461597"
                           z3="5.68301"
                           zFract="0.24872998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28099"
                           xFract="0.29278134"
                           y3="1.33439"
                           yFract="0.29751489"
                           z3="7.50789"
                           zFract="0.34518354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58493"
                           xFract="0.29504302"
                           y3="3.58383"
                           yFract="0.79904885"
                           z3="7.7282"
                           zFract="0.34805171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91033"
                           xFract="0.80035618"
                           y3="1.34117"
                           yFract="0.29902656"
                           z3="7.73075"
                           zFract="0.34809298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19026"
                           xFract="0.79689429"
                           y3="3.60035"
                           yFract="0.80273215"
                           z3="7.77246"
                           zFract="0.34259325"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39227"
                           xFract="0.4461489"
                           y3="1.88791"
                           yFract="0.42092742"
                           z3="9.89127"
                           zFract="0.45342788"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.75454"
                           xFract="0.7309178"
                           y3="3.43593"
                           yFract="0.76607315"
                           z3="12.59062"
                           zFract="0.5712994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40333"
                           xFract="0.85196969"
                           y3="3.47535"
                           yFract="0.77486221"
                           z3="12.22288"
                           zFract="0.55202268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <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="1.09304"
                           xFract="0.13988118"
                           y3="0.6432"
                           yFract="0.14340753"
                           z3="5.4029"
                           zFract="0.25051633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39137"
                           xFract="0.14067401"
                           y3="2.8961"
                           yFract="0.64571294"
                           z3="5.49365"
                           zFract="0.24728621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70573"
                           xFract="0.64400497"
                           y3="0.65207"
                           yFract="0.14538518"
                           z3="5.47666"
                           zFract="0.24644032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98673"
                           xFract="0.6429623"
                           y3="2.89133"
                           yFract="0.64464942"
                           z3="5.68526"
                           zFract="0.24883957"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2778"
                           xFract="0.29239341"
                           y3="1.33233"
                           yFract="0.2970556"
                           z3="7.51472"
                           zFract="0.34551821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58461"
                           xFract="0.29499449"
                           y3="3.58371"
                           yFract="0.7990221"
                           z3="7.7323"
                           zFract="0.34824615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91018"
                           xFract="0.80070923"
                           y3="1.33773"
                           yFract="0.29825958"
                           z3="7.73013"
                           zFract="0.34806992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18921"
                           xFract="0.79689565"
                           y3="3.59851"
                           yFract="0.8023219"
                           z3="7.77385"
                           zFract="0.3426649"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39195"
                           xFract="0.44581826"
                           y3="1.89033"
                           yFract="0.42146698"
                           z3="9.89186"
                           zFract="0.45345258"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.75269"
                           xFract="0.73087556"
                           y3="3.43309"
                           yFract="0.76543994"
                           z3="12.60352"
                           zFract="0.57191771"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39865"
                           xFract="0.85138366"
                           y3="3.47248"
                           yFract="0.77422232"
                           z3="12.23485"
                           zFract="0.55260536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <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="1.08965"
                           xFract="0.13992215"
                           y3="0.63693"
                           yFract="0.14200958"
                           z3="5.40043"
                           zFract="0.25042012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39372"
                           xFract="0.14156148"
                           y3="2.8922"
                           yFract="0.64484339"
                           z3="5.49923"
                           zFract="0.24754904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69693"
                           xFract="0.64209265"
                           y3="0.65397"
                           yFract="0.14580881"
                           z3="5.48038"
                           zFract="0.24663793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98281"
                           xFract="0.64215336"
                           y3="2.89179"
                           yFract="0.64475198"
                           z3="5.69198"
                           zFract="0.24916696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26822"
                           xFract="0.29122768"
                           y3="1.32615"
                           yFract="0.29567771"
                           z3="7.53521"
                           zFract="0.34652227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58362"
                           xFract="0.29484196"
                           y3="3.58336"
                           yFract="0.79894406"
                           z3="7.74459"
                           zFract="0.34882906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90973"
                           xFract="0.80176507"
                           y3="1.32744"
                           yFract="0.29596533"
                           z3="7.72827"
                           zFract="0.34800071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18604"
                           xFract="0.79689697"
                           y3="3.59298"
                           yFract="0.80108893"
                           z3="7.77802"
                           zFract="0.34287989"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39098"
                           xFract="0.44482331"
                           y3="1.8976"
                           yFract="0.4230879"
                           z3="9.89366"
                           zFract="0.4535281"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.74714"
                           xFract="0.73075105"
                           y3="3.42455"
                           yFract="0.76353587"
                           z3="12.6422"
                           zFract="0.57377173"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.38459"
                           xFract="0.84962281"
                           y3="3.46386"
                           yFract="0.77230041"
                           z3="12.27077"
                           zFract="0.55435394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <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="1.08287"
                           xFract="0.14000521"
                           y3="0.62438"
                           yFract="0.13921144"
                           z3="5.39549"
                           zFract="0.25022773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39842"
                           xFract="0.14333752"
                           y3="2.88439"
                           yFract="0.64310208"
                           z3="5.51038"
                           zFract="0.24807424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67934"
                           xFract="0.63826885"
                           y3="0.65778"
                           yFract="0.14665828"
                           z3="5.48782"
                           zFract="0.24703312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97497"
                           xFract="0.6405377"
                           y3="2.89269"
                           yFract="0.64495264"
                           z3="5.70544"
                           zFract="0.24982271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24908"
                           xFract="0.2889012"
                           y3="1.31378"
                           yFract="0.2929197"
                           z3="7.57618"
                           zFract="0.34852988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58166"
                           xFract="0.29454078"
                           y3="3.58266"
                           yFract="0.79878799"
                           z3="7.76917"
                           zFract="0.34999482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90885"
                           xFract="0.80388171"
                           y3="1.30685"
                           yFract="0.29137459"
                           z3="7.72455"
                           zFract="0.34786224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17971"
                           xFract="0.79690043"
                           y3="3.58193"
                           yFract="0.79862523"
                           z3="7.78637"
                           zFract="0.34331031"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38904"
                           xFract="0.44283452"
                           y3="1.91213"
                           yFract="0.4263275"
                           z3="9.89724"
                           zFract="0.45367823"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.73604"
                           xFract="0.73050093"
                           y3="3.40748"
                           yFract="0.75972995"
                           z3="12.71958"
                           zFract="0.57748071"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35648"
                           xFract="0.84610082"
                           y3="3.44664"
                           yFract="0.76846104"
                           z3="12.3426"
                           zFract="0.55785057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <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="1.08765"
                           xFract="0.13994753"
                           y3="0.63322"
                           yFract="0.1411824"
                           z3="5.39897"
                           zFract="0.25036325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3951"
                           xFract="0.14208482"
                           y3="2.88989"
                           yFract="0.64432836"
                           z3="5.50253"
                           zFract="0.24770451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69174"
                           xFract="0.64096378"
                           y3="0.6551"
                           yFract="0.14606075"
                           z3="5.48257"
                           zFract="0.24675428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98049"
                           xFract="0.64167596"
                           y3="2.89205"
                           yFract="0.64480995"
                           z3="5.69596"
                           zFract="0.24936088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26257"
                           xFract="0.29054186"
                           y3="1.32249"
                           yFract="0.29486168"
                           z3="7.54731"
                           zFract="0.3471152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58304"
                           xFract="0.29475315"
                           y3="3.58315"
                           yFract="0.79889724"
                           z3="7.75185"
                           zFract="0.34917339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90947"
                           xFract="0.80239006"
                           y3="1.32136"
                           yFract="0.29460973"
                           z3="7.72717"
                           zFract="0.34795975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18417"
                           xFract="0.7968975"
                           y3="3.58972"
                           yFract="0.80036209"
                           z3="7.78049"
                           zFract="0.34300719"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39041"
                           xFract="0.44423666"
                           y3="1.90189"
                           yFract="0.4240444"
                           z3="9.89472"
                           zFract="0.45357256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.74387"
                           xFract="0.73067862"
                           y3="3.41951"
                           yFract="0.76241215"
                           z3="12.66506"
                           zFract="0.57486743"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37629"
                           xFract="0.84858237"
                           y3="3.45878"
                           yFract="0.77116777"
                           z3="12.29199"
                           zFract="0.55538689"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <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="1.08832"
                           xFract="0.1401015"
                           y3="0.6330"
                           yFract="0.14113335"
                           z3="5.39973"
                           zFract="0.25039752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39589"
                           xFract="0.14241747"
                           y3="2.88827"
                           yFract="0.64396716"
                           z3="5.50346"
                           zFract="0.24774879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69013"
                           xFract="0.64058033"
                           y3="0.65575"
                           yFract="0.14620568"
                           z3="5.48522"
                           zFract="0.24688279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97877"
                           xFract="0.64144006"
                           y3="2.89118"
                           yFract="0.64461597"
                           z3="5.69419"
                           zFract="0.24928384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26309"
                           xFract="0.29072013"
                           y3="1.32179"
                           yFract="0.2947056"
                           z3="7.54813"
                           zFract="0.34715353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58271"
                           xFract="0.29479931"
                           y3="3.58216"
                           yFract="0.79867651"
                           z3="7.75165"
                           zFract="0.34916657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90709"
                           xFract="0.80199546"
                           y3="1.32077"
                           yFract="0.29447819"
                           z3="7.7267"
                           zFract="0.34794544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18329"
                           xFract="0.79676625"
                           y3="3.58937"
                           yFract="0.80028405"
                           z3="7.78189"
                           zFract="0.34307633"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39136"
                           xFract="0.44427372"
                           y3="1.90321"
                           yFract="0.4243387"
                           z3="9.89643"
                           zFract="0.45364824"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.74288"
                           xFract="0.73058274"
                           y3="3.41865"
                           yFract="0.76222041"
                           z3="12.66885"
                           zFract="0.57505042"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37513"
                           xFract="0.84844807"
                           y3="3.45797"
                           yFract="0.77098718"
                           z3="12.29526"
                           zFract="0.55554577"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <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="1.09032"
                           xFract="0.14056368"
                           y3="0.63232"
                           yFract="0.14098174"
                           z3="5.4020"
                           zFract="0.25049991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39826"
                           xFract="0.14341654"
                           y3="2.8834"
                           yFract="0.64288135"
                           z3="5.50627"
                           zFract="0.24788257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68529"
                           xFract="0.63942915"
                           y3="0.65769"
                           yFract="0.14663822"
                           z3="5.49315"
                           zFract="0.24726741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9736"
                           xFract="0.64073375"
                           y3="2.88854"
                           yFract="0.64402736"
                           z3="5.68888"
                           zFract="0.2490528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26464"
                           xFract="0.29125413"
                           y3="1.31968"
                           yFract="0.29423516"
                           z3="7.55058"
                           zFract="0.3472681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58172"
                           xFract="0.29493666"
                           y3="3.5792"
                           yFract="0.79801655"
                           z3="7.75103"
                           zFract="0.34914514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89996"
                           xFract="0.80081027"
                           y3="1.31903"
                           yFract="0.29409024"
                           z3="7.72532"
                           zFract="0.34790385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18062"
                           xFract="0.79636445"
                           y3="3.58834"
                           yFract="0.8000544"
                           z3="7.78609"
                           zFract="0.34328378"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39423"
                           xFract="0.44438987"
                           y3="1.90716"
                           yFract="0.42521939"
                           z3="9.90159"
                           zFract="0.45387665"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.73993"
                           xFract="0.73029896"
                           y3="3.41607"
                           yFract="0.76164517"
                           z3="12.68023"
                           zFract="0.5755998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37165"
                           xFract="0.84804406"
                           y3="3.45555"
                           yFract="0.77044761"
                           z3="12.30508"
                           zFract="0.55602286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="1.09433"
                           xFract="0.14148997"
                           y3="0.63096"
                           yFract="0.14067851"
                           z3="5.40656"
                           zFract="0.25070561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40298"
                           xFract="0.14540969"
                           y3="2.87367"
                           yFract="0.64071195"
                           z3="5.5119"
                           zFract="0.24815065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67563"
                           xFract="0.63712956"
                           y3="0.66158"
                           yFract="0.14750553"
                           z3="5.50901"
                           zFract="0.24803658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96325"
                           xFract="0.63931698"
                           y3="2.88328"
                           yFract="0.64285459"
                           z3="5.67826"
                           zFract="0.24859072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26774"
                           xFract="0.29232103"
                           y3="1.31547"
                           yFract="0.2932965"
                           z3="7.55548"
                           zFract="0.34749722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57973"
                           xFract="0.29521164"
                           y3="3.57326"
                           yFract="0.79669217"
                           z3="7.7498"
                           zFract="0.3491028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88569"
                           xFract="0.79843908"
                           y3="1.31554"
                           yFract="0.29331211"
                           z3="7.72254"
                           zFract="0.34781978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17529"
                           xFract="0.79556391"
                           y3="3.58627"
                           yFract="0.79959288"
                           z3="7.79449"
                           zFract="0.34369867"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39997"
                           xFract="0.44462108"
                           y3="1.91507"
                           yFract="0.426983"
                           z3="9.91189"
                           zFract="0.45433252"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.73403"
                           xFract="0.72973251"
                           y3="3.4109"
                           yFract="0.76049247"
                           z3="12.70298"
                           zFract="0.57669811"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3647"
                           xFract="0.84723685"
                           y3="3.45072"
                           yFract="0.76937072"
                           z3="12.32473"
                           zFract="0.55697747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <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="1.09341"
                           xFract="0.14128101"
                           y3="0.63124"
                           yFract="0.14074094"
                           z3="5.40942"
                           zFract="0.25084265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3991"
                           xFract="0.14463069"
                           y3="2.87393"
                           yFract="0.64076992"
                           z3="5.51381"
                           zFract="0.24825147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67582"
                           xFract="0.63767607"
                           y3="0.65699"
                           yFract="0.14648215"
                           z3="5.51235"
                           zFract="0.24820118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9636"
                           xFract="0.63963121"
                           y3="2.88106"
                           yFract="0.64235962"
                           z3="5.67431"
                           zFract="0.24840718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26682"
                           xFract="0.29224645"
                           y3="1.31454"
                           yFract="0.29308915"
                           z3="7.55725"
                           zFract="0.34758488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57805"
                           xFract="0.29510453"
                           y3="3.5713"
                           yFract="0.79625517"
                           z3="7.74666"
                           zFract="0.34896288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88161"
                           xFract="0.7976614"
                           y3="1.31544"
                           yFract="0.29328981"
                           z3="7.72201"
                           zFract="0.34780673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17192"
                           xFract="0.79537774"
                           y3="3.58208"
                           yFract="0.79865868"
                           z3="7.79616"
                           zFract="0.34379413"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4037"
                           xFract="0.44488906"
                           y3="1.91915"
                           yFract="0.42789268"
                           z3="9.91756"
                           zFract="0.45458228"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.73252"
                           xFract="0.72963161"
                           y3="3.40918"
                           yFract="0.76010898"
                           z3="12.71009"
                           zFract="0.57704058"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.36118"
                           xFract="0.8467407"
                           y3="3.44906"
                           yFract="0.76900061"
                           z3="12.33201"
                           zFract="0.55733365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <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="1.09105"
                           xFract="0.1407459"
                           y3="0.63195"
                           yFract="0.14089924"
                           z3="5.41678"
                           zFract="0.25119529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38915"
                           xFract="0.14263377"
                           y3="2.87459"
                           yFract="0.64091708"
                           z3="5.51871"
                           zFract="0.24851011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67633"
                           xFract="0.63908298"
                           y3="0.64521"
                           yFract="0.14385568"
                           z3="5.52093"
                           zFract="0.24862392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96449"
                           xFract="0.6404341"
                           y3="2.87538"
                           yFract="0.64109321"
                           z3="5.66415"
                           zFract="0.24793506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26446"
                           xFract="0.29205563"
                           y3="1.31215"
                           yFract="0.29255627"
                           z3="7.56179"
                           zFract="0.34780974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57374"
                           xFract="0.29482881"
                           y3="3.56628"
                           yFract="0.79513592"
                           z3="7.73859"
                           zFract="0.3486032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87114"
                           xFract="0.79566723"
                           y3="1.31517"
                           yFract="0.29322961"
                           z3="7.72064"
                           zFract="0.3477728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16327"
                           xFract="0.79489825"
                           y3="3.57134"
                           yFract="0.79626409"
                           z3="7.80048"
                           zFract="0.34404072"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41327"
                           xFract="0.44557751"
                           y3="1.92961"
                           yFract="0.43022483"
                           z3="9.93211"
                           zFract="0.45522323"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.72863"
                           xFract="0.72936934"
                           y3="3.40477"
                           yFract="0.75912573"
                           z3="12.72833"
                           zFract="0.57791917"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35212"
                           xFract="0.84546448"
                           y3="3.44478"
                           yFract="0.76804634"
                           z3="12.35072"
                           zFract="0.55824911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <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="1.09002"
                           xFract="0.14055677"
                           y3="0.63186"
                           yFract="0.14087917"
                           z3="5.41818"
                           zFract="0.25126443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38604"
                           xFract="0.14198476"
                           y3="2.87502"
                           yFract="0.64101295"
                           z3="5.51925"
                           zFract="0.24854383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67686"
                           xFract="0.63961859"
                           y3="0.64131"
                           yFract="0.14298614"
                           z3="5.52147"
                           zFract="0.24865437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96471"
                           xFract="0.64064767"
                           y3="2.87384"
                           yFract="0.64074986"
                           z3="5.6623"
                           zFract="0.24784977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26297"
                           xFract="0.29185531"
                           y3="1.31136"
                           yFract="0.29238014"
                           z3="7.5640"
                           zFract="0.34791956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57183"
                           xFract="0.29459505"
                           y3="3.56506"
                           yFract="0.79486391"
                           z3="7.7362"
                           zFract="0.34849806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86889"
                           xFract="0.79527111"
                           y3="1.31482"
                           yFract="0.29315158"
                           z3="7.72108"
                           zFract="0.34780062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16013"
                           xFract="0.79473211"
                           y3="3.56737"
                           yFract="0.79537894"
                           z3="7.80161"
                           zFract="0.34410969"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41658"
                           xFract="0.44580983"
                           y3="1.93328"
                           yFract="0.43104309"
                           z3="9.93547"
                           zFract="0.45536597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.7236"
                           xFract="0.72856793"
                           y3="3.40323"
                           yFract="0.75878237"
                           z3="12.73598"
                           zFract="0.57829695"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35307"
                           xFract="0.84575921"
                           y3="3.44378"
                           yFract="0.76782338"
                           z3="12.35404"
                           zFract="0.55840457"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <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="1.08998"
                           xFract="0.14055015"
                           y3="0.63185"
                           yFract="0.14087694"
                           z3="5.41823"
                           zFract="0.25126692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38592"
                           xFract="0.14195934"
                           y3="2.87504"
                           yFract="0.64101741"
                           z3="5.51927"
                           zFract="0.24854509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67689"
                           xFract="0.63964216"
                           y3="0.64115"
                           yFract="0.14295047"
                           z3="5.5215"
                           zFract="0.24865596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96472"
                           xFract="0.64065627"
                           y3="2.87378"
                           yFract="0.64073648"
                           z3="5.66223"
                           zFract="0.24784654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26291"
                           xFract="0.29184704"
                           y3="1.31133"
                           yFract="0.29237345"
                           z3="7.56408"
                           zFract="0.34792355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57176"
                           xFract="0.29458596"
                           y3="3.56502"
                           yFract="0.79485499"
                           z3="7.7361"
                           zFract="0.34849361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8688"
                           xFract="0.79525482"
                           y3="1.31481"
                           yFract="0.29314935"
                           z3="7.7211"
                           zFract="0.34780184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16001"
                           xFract="0.79472669"
                           y3="3.56721"
                           yFract="0.79534327"
                           z3="7.80165"
                           zFract="0.34411219"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41671"
                           xFract="0.44581831"
                           y3="1.93343"
                           yFract="0.43107654"
                           z3="9.9356"
                           zFract="0.45537147"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.7234"
                           xFract="0.72853704"
                           y3="3.40316"
                           yFract="0.75876677"
                           z3="12.73628"
                           zFract="0.57831179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35311"
                           xFract="0.84577138"
                           y3="3.44374"
                           yFract="0.76781446"
                           z3="12.35417"
                           zFract="0.55841065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <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="1.08947"
                           xFract="0.14049708"
                           y3="0.63144"
                           yFract="0.14078553"
                           z3="5.41785"
                           zFract="0.25125116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38513"
                           xFract="0.14180216"
                           y3="2.87508"
                           yFract="0.64102633"
                           z3="5.51851"
                           zFract="0.24851146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67714"
                           xFract="0.63983154"
                           y3="0.63988"
                           yFract="0.14266731"
                           z3="5.51989"
                           zFract="0.24858145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96441"
                           xFract="0.64064409"
                           y3="2.87335"
                           yFract="0.64064061"
                           z3="5.6628"
                           zFract="0.24787502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26174"
                           xFract="0.29167194"
                           y3="1.31087"
                           yFract="0.29227089"
                           z3="7.56563"
                           zFract="0.34800078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57047"
                           xFract="0.294351"
                           y3="3.56489"
                           yFract="0.794826"
                           z3="7.73546"
                           zFract="0.34846738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86876"
                           xFract="0.7953104"
                           y3="1.31424"
                           yFract="0.29302226"
                           z3="7.72209"
                           zFract="0.34784959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15849"
                           xFract="0.79463718"
                           y3="3.56537"
                           yFract="0.79493302"
                           z3="7.80194"
                           zFract="0.34413332"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41822"
                           xFract="0.44590699"
                           y3="1.93526"
                           yFract="0.43148455"
                           z3="9.93559"
                           zFract="0.45536359"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.7228"
                           xFract="0.72847102"
                           y3="3.40271"
                           yFract="0.75866643"
                           z3="12.73815"
                           zFract="0.57840245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.35206"
                           xFract="0.84561392"
                           y3="3.44333"
                           yFract="0.76772305"
                           z3="12.35616"
                           zFract="0.5585082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <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="1.08796"
                           xFract="0.14034065"
                           y3="0.63022"
                           yFract="0.14051352"
                           z3="5.4167"
                           zFract="0.25120333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38275"
                           xFract="0.14132871"
                           y3="2.8752"
                           yFract="0.64105308"
                           z3="5.51624"
                           zFract="0.2484111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67791"
                           xFract="0.64040355"
                           y3="0.63607"
                           yFract="0.14181783"
                           z3="5.51506"
                           zFract="0.24835786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96349"
                           xFract="0.64060839"
                           y3="2.87207"
                           yFract="0.64035522"
                           z3="5.66451"
                           zFract="0.24796044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25826"
                           xFract="0.2911502"
                           y3="1.30951"
                           yFract="0.29196766"
                           z3="7.57026"
                           zFract="0.3482314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56662"
                           xFract="0.29364778"
                           y3="3.56452"
                           yFract="0.79474351"
                           z3="7.73355"
                           zFract="0.34838905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86866"
                           xFract="0.79548209"
                           y3="1.31252"
                           yFract="0.29263877"
                           z3="7.72506"
                           zFract="0.34799278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15394"
                           xFract="0.79437171"
                           y3="3.55984"
                           yFract="0.79370006"
                           z3="7.80281"
                           zFract="0.3441967"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42273"
                           xFract="0.44617028"
                           y3="1.94074"
                           yFract="0.43270637"
                           z3="9.93557"
                           zFract="0.45534048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.7210"
                           xFract="0.72827296"
                           y3="3.40136"
                           yFract="0.75836544"
                           z3="12.74377"
                           zFract="0.57867488"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3489"
                           xFract="0.84513961"
                           y3="3.4421"
                           yFract="0.76744881"
                           z3="12.36211"
                           zFract="0.55879991"/>
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                  <bondArray>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <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="1.08493"
                           xFract="0.14002808"
                           y3="0.62776"
                           yFract="0.13996504"
                           z3="5.4144"
                           zFract="0.25110774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3780"
                           xFract="0.14038375"
                           y3="2.87544"
                           yFract="0.64110659"
                           z3="5.51171"
                           zFract="0.24821082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67945"
                           xFract="0.64154757"
                           y3="0.62845"
                           yFract="0.14011888"
                           z3="5.50541"
                           zFract="0.24791115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96165"
                           xFract="0.64053587"
                           y3="2.86952"
                           yFract="0.63978667"
                           z3="5.66793"
                           zFract="0.24813126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25128"
                           xFract="0.29010396"
                           y3="1.30678"
                           yFract="0.29135898"
                           z3="7.57952"
                           zFract="0.3486927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55892"
                           xFract="0.29224244"
                           y3="3.56377"
                           yFract="0.79457629"
                           z3="7.72973"
                           zFract="0.34823241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86846"
                           xFract="0.79582548"
                           y3="1.30908"
                           yFract="0.29187179"
                           z3="7.7310"
                           zFract="0.34827918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14483"
                           xFract="0.79383772"
                           y3="3.54879"
                           yFract="0.79123635"
                           z3="7.80456"
                           zFract="0.34432396"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43177"
                           xFract="0.44669851"
                           y3="1.95172"
                           yFract="0.43515447"
                           z3="9.93551"
                           zFract="0.45529323"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71741"
                           xFract="0.72787989"
                           y3="3.39865"
                           yFract="0.75776122"
                           z3="12.7550"
                           zFract="0.57921925"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34258"
                           xFract="0.84419209"
                           y3="3.43963"
                           yFract="0.7668981"
                           z3="12.37401"
                           zFract="0.55938335"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <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="1.08657"
                           xFract="0.14019631"
                           y3="0.6291"
                           yFract="0.14026381"
                           z3="5.41565"
                           zFract="0.2511597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38058"
                           xFract="0.14089697"
                           y3="2.87531"
                           yFract="0.64107761"
                           z3="5.51417"
                           zFract="0.24831958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67861"
                           xFract="0.64092538"
                           y3="0.63259"
                           yFract="0.14104193"
                           z3="5.51065"
                           zFract="0.24815372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96265"
                           xFract="0.64057594"
                           y3="2.8709"
                           yFract="0.64009436"
                           z3="5.66607"
                           zFract="0.24803837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25507"
                           xFract="0.2906723"
                           y3="1.30826"
                           yFract="0.29168896"
                           z3="7.57449"
                           zFract="0.34844213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5631"
                           xFract="0.29300502"
                           y3="3.56418"
                           yFract="0.7946677"
                           z3="7.7318"
                           zFract="0.34831726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86857"
                           xFract="0.79564017"
                           y3="1.31094"
                           yFract="0.29228649"
                           z3="7.72778"
                           zFract="0.34812393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14977"
                           xFract="0.79412639"
                           y3="3.55479"
                           yFract="0.79257411"
                           z3="7.80361"
                           zFract="0.34425489"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42687"
                           xFract="0.44641313"
                           y3="1.94576"
                           yFract="0.43382563"
                           z3="9.93554"
                           zFract="0.45531873"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71936"
                           xFract="0.72809362"
                           y3="3.40012"
                           yFract="0.75808897"
                           z3="12.7489"
                           zFract="0.57892356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34601"
                           xFract="0.84470639"
                           y3="3.44097"
                           yFract="0.76719686"
                           z3="12.36755"
                           zFract="0.55906663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <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="1.08652"
                           xFract="0.14026439"
                           y3="0.6284"
                           yFract="0.14010773"
                           z3="5.41478"
                           zFract="0.25112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38074"
                           xFract="0.14118002"
                           y3="2.87304"
                           yFract="0.64057149"
                           z3="5.51304"
                           zFract="0.24826963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67734"
                           xFract="0.6406954"
                           y3="0.63245"
                           yFract="0.14101072"
                           z3="5.5093"
                           zFract="0.24809397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96053"
                           xFract="0.64028269"
                           y3="2.86985"
                           yFract="0.63986025"
                           z3="5.66809"
                           zFract="0.24814149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25402"
                           xFract="0.29065589"
                           y3="1.30658"
                           yFract="0.29131439"
                           z3="7.57526"
                           zFract="0.34848427"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55972"
                           xFract="0.29236046"
                           y3="3.5641"
                           yFract="0.79464986"
                           z3="7.73105"
                           zFract="0.34829179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86773"
                           xFract="0.79580318"
                           y3="1.30801"
                           yFract="0.29163322"
                           z3="7.7291"
                           zFract="0.34819348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14752"
                           xFract="0.79383023"
                           y3="3.55354"
                           yFract="0.79229541"
                           z3="7.80324"
                           zFract="0.34424602"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42948"
                           xFract="0.44651568"
                           y3="1.94938"
                           yFract="0.43463274"
                           z3="9.93423"
                           zFract="0.45524339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71641"
                           xFract="0.72761881"
                           y3="3.39926"
                           yFract="0.75789722"
                           z3="12.7532"
                           zFract="0.57913625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34573"
                           xFract="0.84471112"
                           y3="3.44044"
                           yFract="0.7670787"
                           z3="12.37007"
                           zFract="0.55918714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <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="1.08648"
                           xFract="0.14030886"
                           y3="0.62793"
                           yFract="0.14000294"
                           z3="5.41419"
                           zFract="0.25109308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38084"
                           xFract="0.14136928"
                           y3="2.87151"
                           yFract="0.64023036"
                           z3="5.51228"
                           zFract="0.24823606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67648"
                           xFract="0.64053913"
                           y3="0.63236"
                           yFract="0.14099065"
                           z3="5.50839"
                           zFract="0.24805369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95912"
                           xFract="0.64008784"
                           y3="2.86915"
                           yFract="0.63970418"
                           z3="5.66944"
                           zFract="0.24821038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25333"
                           xFract="0.290648"
                           y3="1.30545"
                           yFract="0.29106245"
                           z3="7.57578"
                           zFract="0.34851267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55745"
                           xFract="0.29192715"
                           y3="3.56405"
                           yFract="0.79463872"
                           z3="7.73054"
                           zFract="0.34827437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86716"
                           xFract="0.79591178"
                           y3="1.30604"
                           yFract="0.29119399"
                           z3="7.72999"
                           zFract="0.34824038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14601"
                           xFract="0.79363048"
                           y3="3.55271"
                           yFract="0.79211036"
                           z3="7.80298"
                           zFract="0.34423951"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43124"
                           xFract="0.44658605"
                           y3="1.95181"
                           yFract="0.43517453"
                           z3="9.93335"
                           zFract="0.45519276"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71443"
                           xFract="0.72730044"
                           y3="3.39868"
                           yFract="0.75776791"
                           z3="12.75608"
                           zFract="0.57927872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34554"
                           xFract="0.84471437"
                           y3="3.44008"
                           yFract="0.76699843"
                           z3="12.37176"
                           zFract="0.55926797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <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="1.08647"
                           xFract="0.14034024"
                           y3="0.62763"
                           yFract="0.13993606"
                           z3="5.41385"
                           zFract="0.25107758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38097"
                           xFract="0.14152213"
                           y3="2.87036"
                           yFract="0.63997396"
                           z3="5.51191"
                           zFract="0.24822016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67578"
                           xFract="0.64039269"
                           y3="0.63246"
                           yFract="0.14101295"
                           z3="5.50815"
                           zFract="0.24804423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95812"
                           xFract="0.63995004"
                           y3="2.86865"
                           yFract="0.6395927"
                           z3="5.6703"
                           zFract="0.24825465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2530"
                           xFract="0.29067416"
                           y3="1.30464"
                           yFract="0.29088185"
                           z3="7.57578"
                           zFract="0.34851497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55589"
                           xFract="0.29163444"
                           y3="3.56397"
                           yFract="0.79462088"
                           z3="7.73025"
                           zFract="0.34826534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86665"
                           xFract="0.79597644"
                           y3="1.30457"
                           yFract="0.29086624"
                           z3="7.7304"
                           zFract="0.34826364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14509"
                           xFract="0.79348816"
                           y3="3.55239"
                           yFract="0.79203901"
                           z3="7.80265"
                           zFract="0.34422714"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43235"
                           xFract="0.44662184"
                           y3="1.95342"
                           yFract="0.4355335"
                           z3="9.93272"
                           zFract="0.45515717"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71409"
                           xFract="0.72726802"
                           y3="3.39838"
                           yFract="0.75770102"
                           z3="12.75737"
                           zFract="0.57934103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34442"
                           xFract="0.84452894"
                           y3="3.4398"
                           yFract="0.766936"
                           z3="12.37347"
                           zFract="0.5593523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <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="1.08643"
                           xFract="0.14043247"
                           y3="0.62673"
                           yFract="0.13973539"
                           z3="5.41283"
                           zFract="0.2510311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38135"
                           xFract="0.14197987"
                           y3="2.8669"
                           yFract="0.63920252"
                           z3="5.51078"
                           zFract="0.24817157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67366"
                           xFract="0.63995174"
                           y3="0.63274"
                           yFract="0.14107538"
                           z3="5.50743"
                           zFract="0.24801593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95513"
                           xFract="0.6395397"
                           y3="2.86714"
                           yFract="0.63925603"
                           z3="5.6729"
                           zFract="0.24838838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25204"
                           xFract="0.29076067"
                           y3="1.30219"
                           yFract="0.2903356"
                           z3="7.57577"
                           zFract="0.34852136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55119"
                           xFract="0.29075245"
                           y3="3.56373"
                           yFract="0.79456737"
                           z3="7.7294"
                           zFract="0.34823922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86514"
                           xFract="0.79617319"
                           y3="1.30017"
                           yFract="0.28988522"
                           z3="7.73165"
                           zFract="0.34833428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14232"
                           xFract="0.79305815"
                           y3="3.55144"
                           yFract="0.7918272"
                           z3="7.80164"
                           zFract="0.3441891"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43566"
                           xFract="0.44672311"
                           y3="1.95827"
                           yFract="0.43661485"
                           z3="9.93082"
                           zFract="0.45504993"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71307"
                           xFract="0.7271719"
                           y3="3.39747"
                           yFract="0.75749813"
                           z3="12.76122"
                           zFract="0.57952701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34108"
                           xFract="0.84397762"
                           y3="3.43895"
                           yFract="0.76674649"
                           z3="12.37858"
                           zFract="0.55960429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <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="1.08636"
                           xFract="0.14061773"
                           y3="0.62494"
                           yFract="0.13933629"
                           z3="5.41079"
                           zFract="0.25093811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38212"
                           xFract="0.14289728"
                           y3="2.85998"
                           yFract="0.63765964"
                           z3="5.50852"
                           zFract="0.24807434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66944"
                           xFract="0.63907369"
                           y3="0.6333"
                           yFract="0.14120024"
                           z3="5.50599"
                           zFract="0.24795928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94916"
                           xFract="0.63871982"
                           y3="2.86413"
                           yFract="0.63858492"
                           z3="5.67809"
                           zFract="0.24865534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25011"
                           xFract="0.29093175"
                           y3="1.29729"
                           yFract="0.2892431"
                           z3="7.57576"
                           zFract="0.34853464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54181"
                           xFract="0.28899233"
                           y3="3.56325"
                           yFract="0.79446035"
                           z3="7.72768"
                           zFract="0.34818599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8621"
                           xFract="0.79656393"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.73414"
                           zFract="0.34847517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13679"
                           xFract="0.79220116"
                           y3="3.54953"
                           yFract="0.79140134"
                           z3="7.79963"
                           zFract="0.34411347"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44229"
                           xFract="0.44692758"
                           y3="1.96797"
                           yFract="0.43877756"
                           z3="9.92704"
                           zFract="0.45483637"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71103"
                           xFract="0.72697964"
                           y3="3.39565"
                           yFract="0.75709234"
                           z3="12.76893"
                           zFract="0.57989946"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3344"
                           xFract="0.84287499"
                           y3="3.43725"
                           yFract="0.76636746"
                           z3="12.3888"
                           zFract="0.56010827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <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="1.08641"
                           xFract="0.14048191"
                           y3="0.62625"
                           yFract="0.13962837"
                           z3="5.41227"
                           zFract="0.25100556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38156"
                           xFract="0.14222927"
                           y3="2.86502"
                           yFract="0.63878335"
                           z3="5.51017"
                           zFract="0.24814534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67251"
                           xFract="0.63971275"
                           y3="0.63289"
                           yFract="0.14110882"
                           z3="5.50704"
                           zFract="0.24800061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95351"
                           xFract="0.63931757"
                           y3="2.86632"
                           yFract="0.6390732"
                           z3="5.67431"
                           zFract="0.24846091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25151"
                           xFract="0.29080591"
                           y3="1.30086"
                           yFract="0.29003906"
                           z3="7.57577"
                           zFract="0.34852511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54864"
                           xFract="0.2902739"
                           y3="3.5636"
                           yFract="0.79453838"
                           z3="7.72893"
                           zFract="0.34822464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86431"
                           xFract="0.79627928"
                           y3="1.29777"
                           yFract="0.28935012"
                           z3="7.73233"
                           zFract="0.34837275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14082"
                           xFract="0.7928259"
                           y3="3.55092"
                           yFract="0.79171126"
                           z3="7.80109"
                           zFract="0.34416836"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43746"
                           xFract="0.4467779"
                           y3="1.96091"
                           yFract="0.43720346"
                           z3="9.9298"
                           zFract="0.45499223"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71252"
                           xFract="0.72711999"
                           y3="3.39698"
                           yFract="0.75738888"
                           z3="12.76331"
                           zFract="0.57962796"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33926"
                           xFract="0.84367685"
                           y3="3.43849"
                           yFract="0.76664392"
                           z3="12.38136"
                           zFract="0.55974138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <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="1.08608"
                           xFract="0.14044366"
                           y3="0.62602"
                           yFract="0.13957709"
                           z3="5.41227"
                           zFract="0.25100689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38125"
                           xFract="0.14222264"
                           y3="2.86454"
                           yFract="0.63867633"
                           z3="5.51029"
                           zFract="0.24815269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67215"
                           xFract="0.63966092"
                           y3="0.63273"
                           yFract="0.14107315"
                           z3="5.50758"
                           zFract="0.24802738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95317"
                           xFract="0.63929182"
                           y3="2.86596"
                           yFract="0.63899294"
                           z3="5.67441"
                           zFract="0.24846721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25145"
                           xFract="0.29085429"
                           y3="1.30032"
                           yFract="0.28991866"
                           z3="7.57521"
                           zFract="0.34849978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54777"
                           xFract="0.29014235"
                           y3="3.56327"
                           yFract="0.79446481"
                           z3="7.72878"
                           zFract="0.34822062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86377"
                           xFract="0.79626706"
                           y3="1.29694"
                           yFract="0.28916506"
                           z3="7.73207"
                           zFract="0.34836343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14024"
                           xFract="0.79272488"
                           y3="3.55082"
                           yFract="0.79168896"
                           z3="7.80047"
                           zFract="0.34414097"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43802"
                           xFract="0.44676843"
                           y3="1.96197"
                           yFract="0.4374398"
                           z3="9.92961"
                           zFract="0.45497989"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.71183"
                           xFract="0.72701102"
                           y3="3.39676"
                           yFract="0.75733983"
                           z3="12.76442"
                           zFract="0.57968266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3389"
                           xFract="0.84362391"
                           y3="3.43834"
                           yFract="0.76661048"
                           z3="12.38226"
                           zFract="0.55978511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <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="1.0851"
                           xFract="0.14033083"
                           y3="0.62533"
                           yFract="0.13942325"
                           z3="5.41224"
                           zFract="0.25100946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38033"
                           xFract="0.1422036"
                           y3="2.86311"
                           yFract="0.6383575"
                           z3="5.51065"
                           zFract="0.24817471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67106"
                           xFract="0.63950239"
                           y3="0.63226"
                           yFract="0.14096836"
                           z3="5.5092"
                           zFract="0.24810769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95217"
                           xFract="0.63921955"
                           y3="2.86487"
                           yFract="0.63874991"
                           z3="5.67472"
                           zFract="0.24848653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25125"
                           xFract="0.29099554"
                           y3="1.2987"
                           yFract="0.28955747"
                           z3="7.57354"
                           zFract="0.34842433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54514"
                           xFract="0.28974385"
                           y3="3.56228"
                           yFract="0.79424408"
                           z3="7.72833"
                           zFract="0.34820865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86214"
                           xFract="0.79622959"
                           y3="1.29444"
                           yFract="0.28860766"
                           z3="7.73132"
                           zFract="0.34833695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1385"
                           xFract="0.79242181"
                           y3="3.55052"
                           yFract="0.79162207"
                           z3="7.79859"
                           zFract="0.34405785"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43968"
                           xFract="0.44673618"
                           y3="1.96515"
                           yFract="0.43814881"
                           z3="9.92904"
                           zFract="0.45494291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70979"
                           xFract="0.72668993"
                           y3="3.3961"
                           yFract="0.75719267"
                           z3="12.76774"
                           zFract="0.57984618"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33779"
                           xFract="0.84345707"
                           y3="3.43791"
                           yFract="0.76651461"
                           z3="12.38497"
                           zFract="0.5599168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <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="1.08315"
                           xFract="0.1401071"
                           y3="0.62395"
                           yFract="0.13911556"
                           z3="5.41219"
                           zFract="0.25101503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37848"
                           xFract="0.14216358"
                           y3="2.86025"
                           yFract="0.63771984"
                           z3="5.51137"
                           zFract="0.24821877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66888"
                           xFract="0.63918533"
                           y3="0.63132"
                           yFract="0.14075878"
                           z3="5.51245"
                           zFract="0.24826879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95016"
                           xFract="0.63907308"
                           y3="2.86269"
                           yFract="0.63826386"
                           z3="5.67533"
                           zFract="0.24852473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25086"
                           xFract="0.29127999"
                           y3="1.29546"
                           yFract="0.28883508"
                           z3="7.5702"
                           zFract="0.34827338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53988"
                           xFract="0.28894795"
                           y3="3.56029"
                           yFract="0.79380039"
                           z3="7.72743"
                           zFract="0.34818472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85889"
                           xFract="0.79615769"
                           y3="1.28943"
                           yFract="0.28749064"
                           z3="7.7298"
                           zFract="0.34828303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13503"
                           xFract="0.79181537"
                           y3="3.54994"
                           yFract="0.79149276"
                           z3="7.79482"
                           zFract="0.34389108"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44299"
                           xFract="0.44666975"
                           y3="1.97151"
                           yFract="0.43956683"
                           z3="9.9279"
                           zFract="0.45486899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70569"
                           xFract="0.72604277"
                           y3="3.39479"
                           yFract="0.7569006"
                           z3="12.77439"
                           zFract="0.58017375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33559"
                           xFract="0.84312837"
                           y3="3.43704"
                           yFract="0.76632063"
                           z3="12.39038"
                           zFract="0.56017969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <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="1.08376"
                           xFract="0.14017727"
                           y3="0.62438"
                           yFract="0.13921144"
                           z3="5.41221"
                           zFract="0.2510135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37906"
                           xFract="0.14217575"
                           y3="2.86115"
                           yFract="0.6379205"
                           z3="5.51114"
                           zFract="0.24820475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66956"
                           xFract="0.63928348"
                           y3="0.63162"
                           yFract="0.14082566"
                           z3="5.51143"
                           zFract="0.24821823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95079"
                           xFract="0.63911935"
                           y3="2.86337"
                           yFract="0.63841547"
                           z3="5.67513"
                           zFract="0.24851235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25099"
                           xFract="0.29119184"
                           y3="1.29648"
                           yFract="0.2890625"
                           z3="7.57125"
                           zFract="0.34832081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54153"
                           xFract="0.28919698"
                           y3="3.56092"
                           yFract="0.79394085"
                           z3="7.72771"
                           zFract="0.3481921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85991"
                           xFract="0.79617941"
                           y3="1.29101"
                           yFract="0.28784291"
                           z3="7.73028"
                           zFract="0.34830008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13612"
                           xFract="0.79200611"
                           y3="3.55012"
                           yFract="0.79153289"
                           z3="7.7960"
                           zFract="0.34394327"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44195"
                           xFract="0.44669081"
                           y3="1.96951"
                           yFract="0.43912092"
                           z3="9.92826"
                           zFract="0.45489231"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70698"
                           xFract="0.72624663"
                           y3="3.3952"
                           yFract="0.75699201"
                           z3="12.7723"
                           zFract="0.5800708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33628"
                           xFract="0.84323067"
                           y3="3.43732"
                           yFract="0.76638306"
                           z3="12.38868"
                           zFract="0.56009707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <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="1.08309"
                           xFract="0.1400955"
                           y3="0.62395"
                           yFract="0.13911556"
                           z3="5.41221"
                           zFract="0.25101615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3784"
                           xFract="0.14208481"
                           y3="2.86082"
                           yFract="0.63784692"
                           z3="5.51132"
                           zFract="0.24821569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66925"
                           xFract="0.63926908"
                           y3="0.63121"
                           yFract="0.14073425"
                           z3="5.51207"
                           zFract="0.24824999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9505"
                           xFract="0.63911215"
                           y3="2.86293"
                           yFract="0.63831737"
                           z3="5.67482"
                           zFract="0.2484993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2508"
                           xFract="0.29122285"
                           y3="1.29587"
                           yFract="0.28892649"
                           z3="7.57046"
                           zFract="0.34828513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5406"
                           xFract="0.28909493"
                           y3="3.56022"
                           yFract="0.79378478"
                           z3="7.72755"
                           zFract="0.34818841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85912"
                           xFract="0.79611775"
                           y3="1.29019"
                           yFract="0.28766008"
                           z3="7.72975"
                           zFract="0.34827874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13526"
                           xFract="0.79188427"
                           y3="3.54972"
                           yFract="0.79144371"
                           z3="7.79516"
                           zFract="0.34390681"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44254"
                           xFract="0.44664605"
                           y3="1.97094"
                           yFract="0.43943975"
                           z3="9.92812"
                           zFract="0.45488161"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70678"
                           xFract="0.72623462"
                           y3="3.39496"
                           yFract="0.7569385"
                           z3="12.77338"
                           zFract="0.5801227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33497"
                           xFract="0.84300518"
                           y3="3.43707"
                           yFract="0.76632732"
                           z3="12.39043"
                           zFract="0.56018378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <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="1.08209"
                           xFract="0.13997325"
                           y3="0.62331"
                           yFract="0.13897287"
                           z3="5.41222"
                           zFract="0.25102058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3774"
                           xFract="0.14194479"
                           y3="2.86034"
                           yFract="0.6377399"
                           z3="5.51159"
                           zFract="0.24823211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66879"
                           xFract="0.6392479"
                           y3="0.6306"
                           yFract="0.14059824"
                           z3="5.51304"
                           zFract="0.24829807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95007"
                           xFract="0.63910454"
                           y3="2.86225"
                           yFract="0.63816576"
                           z3="5.67434"
                           zFract="0.24847905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25051"
                           xFract="0.29126785"
                           y3="1.29496"
                           yFract="0.2887236"
                           z3="7.56926"
                           zFract="0.34823091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53918"
                           xFract="0.28893701"
                           y3="3.55917"
                           yFract="0.79355067"
                           z3="7.72731"
                           zFract="0.34818295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85793"
                           xFract="0.79602318"
                           y3="1.28897"
                           yFract="0.28738807"
                           z3="7.72895"
                           zFract="0.34824649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13395"
                           xFract="0.79169876"
                           y3="3.54911"
                           yFract="0.7913077"
                           z3="7.79389"
                           zFract="0.34385173"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44343"
                           xFract="0.44658044"
                           y3="1.97308"
                           yFract="0.43991688"
                           z3="9.92791"
                           zFract="0.45486557"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70648"
                           xFract="0.72621661"
                           y3="3.3946"
                           yFract="0.75685823"
                           z3="12.7750"
                           zFract="0.58020054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33298"
                           xFract="0.84266043"
                           y3="3.43671"
                           yFract="0.76624706"
                           z3="12.39306"
                           zFract="0.56031413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <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="1.08144"
                           xFract="0.13989979"
                           y3="0.62284"
                           yFract="0.13886808"
                           z3="5.41219"
                           zFract="0.25102182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37675"
                           xFract="0.14180135"
                           y3="2.8605"
                           yFract="0.63777558"
                           z3="5.51159"
                           zFract="0.24823372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66874"
                           xFract="0.63928932"
                           y3="0.63014"
                           yFract="0.14049568"
                           z3="5.51308"
                           zFract="0.24830087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94999"
                           xFract="0.63911573"
                           y3="2.86201"
                           yFract="0.63811225"
                           z3="5.67357"
                           zFract="0.24844337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25017"
                           xFract="0.29122878"
                           y3="1.29472"
                           yFract="0.28867009"
                           z3="7.56881"
                           zFract="0.34821107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53889"
                           xFract="0.2889598"
                           y3="3.55846"
                           yFract="0.79339237"
                           z3="7.72726"
                           zFract="0.34818261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85736"
                           xFract="0.7959252"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.72847"
                           zFract="0.34822569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13326"
                           xFract="0.79164199"
                           y3="3.54842"
                           yFract="0.79115386"
                           z3="7.79353"
                           zFract="0.3438379"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44364"
                           xFract="0.44651998"
                           y3="1.97399"
                           yFract="0.44011977"
                           z3="9.92794"
                           zFract="0.45486486"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70577"
                           xFract="0.72610155"
                           y3="3.3944"
                           yFract="0.75681364"
                           z3="12.7761"
                           zFract="0.58025479"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33253"
                           xFract="0.84258676"
                           y3="3.43659"
                           yFract="0.7662203"
                           z3="12.39401"
                           zFract="0.56036042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <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="1.07948"
                           xFract="0.13967524"
                           y3="0.62145"
                           yFract="0.13855817"
                           z3="5.4121"
                           zFract="0.25102556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3748"
                           xFract="0.14137105"
                           y3="2.86098"
                           yFract="0.6378826"
                           z3="5.51161"
                           zFract="0.24823949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66861"
                           xFract="0.63941745"
                           y3="0.62876"
                           yFract="0.140188"
                           z3="5.51321"
                           zFract="0.24830968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94976"
                           xFract="0.63915234"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.67124"
                           zFract="0.2483354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24915"
                           xFract="0.29111377"
                           y3="1.29398"
                           yFract="0.2885051"
                           z3="7.56747"
                           zFract="0.34815207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53803"
                           xFract="0.2890301"
                           y3="3.55633"
                           yFract="0.79291747"
                           z3="7.72711"
                           zFract="0.34818158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85568"
                           xFract="0.79563595"
                           y3="1.28854"
                           yFract="0.2872922"
                           z3="7.72702"
                           zFract="0.3481627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13118"
                           xFract="0.79146866"
                           y3="3.54636"
                           yFract="0.79069456"
                           z3="7.79244"
                           zFract="0.34379595"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44426"
                           xFract="0.44633886"
                           y3="1.9767"
                           yFract="0.44072399"
                           z3="9.92803"
                           zFract="0.45486279"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70364"
                           xFract="0.7257564"
                           y3="3.3938"
                           yFract="0.75667987"
                           z3="12.77941"
                           zFract="0.58041801"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.33118"
                           xFract="0.84236797"
                           y3="3.43621"
                           yFract="0.76613558"
                           z3="12.39685"
                           zFract="0.56049885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <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="1.07558"
                           xFract="0.13923223"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.41194"
                           zFract="0.25103394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37089"
                           xFract="0.14050963"
                           y3="2.86193"
                           yFract="0.63809441"
                           z3="5.51164"
                           zFract="0.2482506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66834"
                           xFract="0.63966957"
                           y3="0.62602"
                           yFract="0.13957709"
                           z3="5.51345"
                           zFract="0.24832635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9493"
                           xFract="0.63922667"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.66658"
                           zFract="0.24811946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24711"
                           xFract="0.29088153"
                           y3="1.29252"
                           yFract="0.28817958"
                           z3="7.56478"
                           zFract="0.34803356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5363"
                           xFract="0.28916766"
                           y3="3.55208"
                           yFract="0.79196989"
                           z3="7.72682"
                           zFract="0.34818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85231"
                           xFract="0.79505551"
                           y3="1.2879"
                           yFract="0.28714951"
                           z3="7.72414"
                           zFract="0.3480377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12702"
                           xFract="0.79112198"
                           y3="3.54224"
                           yFract="0.78977597"
                           z3="7.79027"
                           zFract="0.34371252"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4455"
                           xFract="0.44597663"
                           y3="1.98212"
                           yFract="0.44193243"
                           z3="9.92821"
                           zFract="0.45485864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69939"
                           xFract="0.72506803"
                           y3="3.3926"
                           yFract="0.75641231"
                           z3="12.78603"
                           zFract="0.5807444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32849"
                           xFract="0.84193121"
                           y3="3.43546"
                           yFract="0.76596836"
                           z3="12.40252"
                           zFract="0.56077521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <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="1.07665"
                           xFract="0.13935357"
                           y3="0.61942"
                           yFract="0.13810556"
                           z3="5.41198"
                           zFract="0.25103145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37196"
                           xFract="0.14074537"
                           y3="2.86167"
                           yFract="0.63803644"
                           z3="5.51163"
                           zFract="0.24824747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66841"
                           xFract="0.6395998"
                           y3="0.62677"
                           yFract="0.13974431"
                           z3="5.51339"
                           zFract="0.24832206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94943"
                           xFract="0.63920738"
                           y3="2.86021"
                           yFract="0.63771092"
                           z3="5.66786"
                           zFract="0.24817877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24767"
                           xFract="0.29094536"
                           y3="1.29292"
                           yFract="0.28826876"
                           z3="7.56552"
                           zFract="0.34806617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53678"
                           xFract="0.28913051"
                           y3="3.55325"
                           yFract="0.79223075"
                           z3="7.7269"
                           zFract="0.34818043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85324"
                           xFract="0.79521532"
                           y3="1.28808"
                           yFract="0.28718964"
                           z3="7.72493"
                           zFract="0.34807197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12816"
                           xFract="0.79121688"
                           y3="3.54337"
                           yFract="0.79002791"
                           z3="7.79086"
                           zFract="0.34373516"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44516"
                           xFract="0.44607527"
                           y3="1.98064"
                           yFract="0.44160245"
                           z3="9.92816"
                           zFract="0.45485974"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70056"
                           xFract="0.72525757"
                           y3="3.39293"
                           yFract="0.75648589"
                           z3="12.78421"
                           zFract="0.58065466"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32923"
                           xFract="0.84205095"
                           y3="3.43567"
                           yFract="0.76601518"
                           z3="12.40097"
                           zFract="0.56069964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <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="1.07575"
                           xFract="0.13928509"
                           y3="0.61847"
                           yFract="0.13789375"
                           z3="5.41185"
                           zFract="0.25102951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37104"
                           xFract="0.14055973"
                           y3="2.86174"
                           yFract="0.63805205"
                           z3="5.51126"
                           zFract="0.24823257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66796"
                           xFract="0.63957722"
                           y3="0.62619"
                           yFract="0.13961499"
                           z3="5.51272"
                           zFract="0.24829274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94893"
                           xFract="0.63914848"
                           y3="2.85987"
                           yFract="0.63763511"
                           z3="5.66613"
                           zFract="0.24809921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24666"
                           xFract="0.29080119"
                           y3="1.29246"
                           yFract="0.2881662"
                           z3="7.5650"
                           zFract="0.34804534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53656"
                           xFract="0.28920904"
                           y3="3.55216"
                           yFract="0.79198773"
                           z3="7.72666"
                           zFract="0.34817157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85221"
                           xFract="0.79502285"
                           y3="1.28802"
                           yFract="0.28717626"
                           z3="7.72419"
                           zFract="0.34804015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12686"
                           xFract="0.79112992"
                           y3="3.54189"
                           yFract="0.78969793"
                           z3="7.79072"
                           zFract="0.34373478"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4453"
                           xFract="0.44595129"
                           y3="1.9820"
                           yFract="0.44190568"
                           z3="9.92826"
                           zFract="0.45486178"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.70012"
                           xFract="0.72520694"
                           y3="3.39262"
                           yFract="0.75641677"
                           z3="12.78578"
                           zFract="0.58073048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32729"
                           xFract="0.8417081"
                           y3="3.43538"
                           yFract="0.76595052"
                           z3="12.40346"
                           zFract="0.56082312"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <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="1.07495"
                           xFract="0.13922149"
                           y3="0.61765"
                           yFract="0.13771092"
                           z3="5.41174"
                           zFract="0.251028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37023"
                           xFract="0.14039758"
                           y3="2.86179"
                           yFract="0.6380632"
                           z3="5.51094"
                           zFract="0.24821973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66757"
                           xFract="0.63955846"
                           y3="0.62568"
                           yFract="0.13950128"
                           z3="5.51214"
                           zFract="0.24826737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9485"
                           xFract="0.63909866"
                           y3="2.85957"
                           yFract="0.63756823"
                           z3="5.66461"
                           zFract="0.24802929"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24578"
                           xFract="0.29067549"
                           y3="1.29206"
                           yFract="0.28807702"
                           z3="7.56454"
                           zFract="0.34802685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53637"
                           xFract="0.28927781"
                           y3="3.55121"
                           yFract="0.79177592"
                           z3="7.72645"
                           zFract="0.3481638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85131"
                           xFract="0.79485441"
                           y3="1.28797"
                           yFract="0.28716511"
                           z3="7.72353"
                           zFract="0.34801171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12572"
                           xFract="0.79105502"
                           y3="3.54058"
                           yFract="0.78940586"
                           z3="7.79059"
                           zFract="0.34373413"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44543"
                           xFract="0.44584426"
                           y3="1.98319"
                           yFract="0.442171"
                           z3="9.92835"
                           zFract="0.45486366"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69974"
                           xFract="0.72516235"
                           y3="3.39236"
                           yFract="0.7563588"
                           z3="12.78715"
                           zFract="0.5807966"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32558"
                           xFract="0.84140528"
                           y3="3.43513"
                           yFract="0.76589478"
                           z3="12.40565"
                           zFract="0.56093173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <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="1.07536"
                           xFract="0.13925411"
                           y3="0.61807"
                           yFract="0.13780456"
                           z3="5.4118"
                           zFract="0.25102894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37065"
                           xFract="0.14048211"
                           y3="2.86176"
                           yFract="0.63805651"
                           z3="5.51111"
                           zFract="0.24822659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66777"
                           xFract="0.63956714"
                           y3="0.62595"
                           yFract="0.13956148"
                           z3="5.51244"
                           zFract="0.24828049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94872"
                           xFract="0.63912343"
                           y3="2.85973"
                           yFract="0.6376039"
                           z3="5.6654"
                           zFract="0.24806563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24623"
                           xFract="0.29073916"
                           y3="1.29227"
                           yFract="0.28812384"
                           z3="7.56478"
                           zFract="0.34803652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53647"
                           xFract="0.28924273"
                           y3="3.5517"
                           yFract="0.79188517"
                           z3="7.72656"
                           zFract="0.34816788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85178"
                           xFract="0.79494194"
                           y3="1.2880"
                           yFract="0.2871718"
                           z3="7.72387"
                           zFract="0.34802634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12631"
                           xFract="0.79109356"
                           y3="3.54126"
                           yFract="0.78955747"
                           z3="7.79066"
                           zFract="0.34373459"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44537"
                           xFract="0.44590152"
                           y3="1.98257"
                           yFract="0.44203277"
                           z3="9.9283"
                           zFract="0.45486251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69994"
                           xFract="0.72518546"
                           y3="3.3925"
                           yFract="0.75639002"
                           z3="12.78644"
                           zFract="0.58076231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32646"
                           xFract="0.84156097"
                           y3="3.43526"
                           yFract="0.76592377"
                           z3="12.40451"
                           zFract="0.56087523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <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="1.07511"
                           xFract="0.13927797"
                           y3="0.61742"
                           yFract="0.13765964"
                           z3="5.41166"
                           zFract="0.25102415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37035"
                           xFract="0.14046076"
                           y3="2.86143"
                           yFract="0.63798293"
                           z3="5.51053"
                           zFract="0.24820066"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66698"
                           xFract="0.63942441"
                           y3="0.62586"
                           yFract="0.13954142"
                           z3="5.51141"
                           zFract="0.24823435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94797"
                           xFract="0.63899842"
                           y3="2.85955"
                           yFract="0.63756377"
                           z3="5.66413"
                           zFract="0.24800822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24518"
                           xFract="0.29057948"
                           y3="1.29188"
                           yFract="0.28803689"
                           z3="7.56474"
                           zFract="0.34803832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53648"
                           xFract="0.28929242"
                           y3="3.55127"
                           yFract="0.79178929"
                           z3="7.72616"
                           zFract="0.34814971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85107"
                           xFract="0.79481689"
                           y3="1.28789"
                           yFract="0.28714728"
                           z3="7.72349"
                           zFract="0.34801065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1255"
                           xFract="0.79105691"
                           y3="3.54018"
                           yFract="0.78931667"
                           z3="7.79101"
                           zFract="0.34375524"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44523"
                           xFract="0.44581004"
                           y3="1.98315"
                           yFract="0.44216208"
                           z3="9.92841"
                           zFract="0.45486713"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69875"
                           xFract="0.72498428"
                           y3="3.39224"
                           yFract="0.75633205"
                           z3="12.78815"
                           zFract="0.58084681"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32572"
                           xFract="0.84143234"
                           y3="3.43513"
                           yFract="0.76589478"
                           z3="12.40596"
                           zFract="0.56094595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <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="1.07462"
                           xFract="0.13932318"
                           y3="0.61616"
                           yFract="0.13737871"
                           z3="5.41138"
                           zFract="0.25101447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36978"
                           xFract="0.14042386"
                           y3="2.86077"
                           yFract="0.63783578"
                           z3="5.50941"
                           zFract="0.24815059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66545"
                           xFract="0.6391475"
                           y3="0.62569"
                           yFract="0.13950351"
                           z3="5.50941"
                           zFract="0.24814475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94651"
                           xFract="0.63875281"
                           y3="2.85922"
                           yFract="0.63749019"
                           z3="5.66168"
                           zFract="0.24789747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24313"
                           xFract="0.29026534"
                           y3="1.29114"
                           yFract="0.2878719"
                           z3="7.56468"
                           zFract="0.34804264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53652"
                           xFract="0.28939344"
                           y3="3.55043"
                           yFract="0.79160201"
                           z3="7.72539"
                           zFract="0.34811469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8497"
                           xFract="0.79457647"
                           y3="1.28767"
                           yFract="0.28709823"
                           z3="7.72275"
                           zFract="0.34798008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12391"
                           xFract="0.79098053"
                           y3="3.5381"
                           yFract="0.78885292"
                           z3="7.79171"
                           zFract="0.3437963"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44497"
                           xFract="0.44563427"
                           y3="1.98428"
                           yFract="0.44241403"
                           z3="9.92863"
                           zFract="0.45487637"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69643"
                           xFract="0.7245924"
                           y3="3.39173"
                           yFract="0.75621834"
                           z3="12.79146"
                           zFract="0.58101042"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32427"
                           xFract="0.84117978"
                           y3="3.43488"
                           yFract="0.76583904"
                           z3="12.40875"
                           zFract="0.56108209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <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="1.07452"
                           xFract="0.13933272"
                           y3="0.6159"
                           yFract="0.13732074"
                           z3="5.41133"
                           zFract="0.25101283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36966"
                           xFract="0.14041621"
                           y3="2.86063"
                           yFract="0.63780456"
                           z3="5.50917"
                           zFract="0.24813986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66513"
                           xFract="0.63909007"
                           y3="0.62565"
                           yFract="0.1394946"
                           z3="5.5090"
                           zFract="0.24812641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94621"
                           xFract="0.63870259"
                           y3="2.85915"
                           yFract="0.63747458"
                           z3="5.66117"
                           zFract="0.2478744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24271"
                           xFract="0.29020191"
                           y3="1.29098"
                           yFract="0.28783622"
                           z3="7.56467"
                           zFract="0.34804365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53653"
                           xFract="0.28941537"
                           y3="3.55025"
                           yFract="0.79156188"
                           z3="7.72523"
                           zFract="0.34810742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84941"
                           xFract="0.79452484"
                           y3="1.28763"
                           yFract="0.28708931"
                           z3="7.7226"
                           zFract="0.34797391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12358"
                           xFract="0.79096449"
                           y3="3.53767"
                           yFract="0.78875705"
                           z3="7.79185"
                           zFract="0.34380457"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44492"
                           xFract="0.44559906"
                           y3="1.98451"
                           yFract="0.44246531"
                           z3="9.92868"
                           zFract="0.45487849"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69595"
                           xFract="0.72451071"
                           y3="3.39163"
                           yFract="0.75619604"
                           z3="12.79214"
                           zFract="0.58104403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32396"
                           xFract="0.84112651"
                           y3="3.43482"
                           yFract="0.76582566"
                           z3="12.40933"
                           zFract="0.56111044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <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="1.07448"
                           xFract="0.13936164"
                           y3="0.61557"
                           yFract="0.13724716"
                           z3="5.41108"
                           zFract="0.25100171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36941"
                           xFract="0.14045229"
                           y3="2.85987"
                           yFract="0.63763511"
                           z3="5.50859"
                           zFract="0.2481145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66391"
                           xFract="0.63886087"
                           y3="0.62559"
                           yFract="0.13948122"
                           z3="5.50811"
                           zFract="0.24808807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94535"
                           xFract="0.63856076"
                           y3="2.85893"
                           yFract="0.63742553"
                           z3="5.66074"
                           zFract="0.24785698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24165"
                           xFract="0.29005029"
                           y3="1.2905"
                           yFract="0.2877292"
                           z3="7.56505"
                           zFract="0.34806542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53632"
                           xFract="0.28937032"
                           y3="3.55029"
                           yFract="0.79157079"
                           z3="7.72451"
                           zFract="0.34807401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84856"
                           xFract="0.79442382"
                           y3="1.28706"
                           yFract="0.28696222"
                           z3="7.72219"
                           zFract="0.34795799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12326"
                           xFract="0.79095926"
                           y3="3.53716"
                           yFract="0.78864334"
                           z3="7.79212"
                           zFract="0.34381908"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44438"
                           xFract="0.44549355"
                           y3="1.98452"
                           yFract="0.44246754"
                           z3="9.92876"
                           zFract="0.4548838"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69531"
                           xFract="0.72441141"
                           y3="3.39141"
                           yFract="0.75614699"
                           z3="12.79361"
                           zFract="0.58111556"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32222"
                           xFract="0.840809"
                           y3="3.43465"
                           yFract="0.76578776"
                           z3="12.41148"
                           zFract="0.56121711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <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="1.07446"
                           xFract="0.13937665"
                           y3="0.6154"
                           yFract="0.13720926"
                           z3="5.41095"
                           zFract="0.25099592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36927"
                           xFract="0.14046965"
                           y3="2.85947"
                           yFract="0.63754593"
                           z3="5.50828"
                           zFract="0.24810096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66326"
                           xFract="0.63873965"
                           y3="0.62555"
                           yFract="0.1394723"
                           z3="5.50765"
                           zFract="0.24806832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9449"
                           xFract="0.63848598"
                           y3="2.85882"
                           yFract="0.63740101"
                           z3="5.66051"
                           zFract="0.24784762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2411"
                           xFract="0.28997284"
                           y3="1.29024"
                           yFract="0.28767123"
                           z3="7.56525"
                           zFract="0.34807687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53621"
                           xFract="0.28934684"
                           y3="3.55031"
                           yFract="0.79157525"
                           z3="7.72412"
                           zFract="0.34805591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8481"
                           xFract="0.79436821"
                           y3="1.28676"
                           yFract="0.28689533"
                           z3="7.72198"
                           zFract="0.34794991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12309"
                           xFract="0.79095638"
                           y3="3.53689"
                           yFract="0.78858314"
                           z3="7.79226"
                           zFract="0.34382662"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44409"
                           xFract="0.44543638"
                           y3="1.98453"
                           yFract="0.44246977"
                           z3="9.9288"
                           zFract="0.45488651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69498"
                           xFract="0.72435983"
                           y3="3.3913"
                           yFract="0.75612247"
                           z3="12.79439"
                           zFract="0.58115347"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3213"
                           xFract="0.84064113"
                           y3="3.43456"
                           yFract="0.76576769"
                           z3="12.41262"
                           zFract="0.56127367"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <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="1.0744"
                           xFract="0.13937394"
                           y3="0.61532"
                           yFract="0.13719142"
                           z3="5.41076"
                           zFract="0.25098727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36905"
                           xFract="0.14048709"
                           y3="2.85893"
                           yFract="0.63742553"
                           z3="5.50799"
                           zFract="0.24808882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66245"
                           xFract="0.63859527"
                           y3="0.62544"
                           yFract="0.13944777"
                           z3="5.50727"
                           zFract="0.24805293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9444"
                           xFract="0.6384093"
                           y3="2.85864"
                           yFract="0.63736087"
                           z3="5.66057"
                           zFract="0.24785219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24048"
                           xFract="0.2898874"
                           y3="1.28993"
                           yFract="0.28760212"
                           z3="7.56563"
                           zFract="0.3480971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53597"
                           xFract="0.28928822"
                           y3="3.55042"
                           yFract="0.79159978"
                           z3="7.72362"
                           zFract="0.34803284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8475"
                           xFract="0.79430663"
                           y3="1.28627"
                           yFract="0.28678608"
                           z3="7.72168"
                           zFract="0.34793832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12306"
                           xFract="0.7909628"
                           y3="3.53678"
                           yFract="0.78855861"
                           z3="7.79231"
                           zFract="0.34382925"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44361"
                           xFract="0.44536468"
                           y3="1.98434"
                           yFract="0.4424274"
                           z3="9.9288"
                           zFract="0.45488821"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69399"
                           xFract="0.72418731"
                           y3="3.39113"
                           yFract="0.75608456"
                           z3="12.79571"
                           zFract="0.58121885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32064"
                           xFract="0.8405202"
                           y3="3.4345"
                           yFract="0.76575432"
                           z3="12.41374"
                           zFract="0.56132848"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <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="1.07421"
                           xFract="0.13936275"
                           y3="0.61509"
                           yFract="0.13714014"
                           z3="5.41018"
                           zFract="0.25096086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36838"
                           xFract="0.14053526"
                           y3="2.85733"
                           yFract="0.6370688"
                           z3="5.5071"
                           zFract="0.24805146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66001"
                           xFract="0.63816242"
                           y3="0.62509"
                           yFract="0.13936974"
                           z3="5.50615"
                           zFract="0.24800775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94292"
                           xFract="0.63818426"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.66077"
                           zFract="0.24786681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23863"
                           xFract="0.28963303"
                           y3="1.2890"
                           yFract="0.28739476"
                           z3="7.56675"
                           zFract="0.3481568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53525"
                           xFract="0.28911015"
                           y3="3.55077"
                           yFract="0.79167781"
                           z3="7.72209"
                           zFract="0.3479622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84569"
                           xFract="0.79411997"
                           y3="1.2848"
                           yFract="0.28645833"
                           z3="7.72077"
                           zFract="0.34790309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12296"
                           xFract="0.7909779"
                           y3="3.53647"
                           yFract="0.78848949"
                           z3="7.79247"
                           zFract="0.3438376"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44216"
                           xFract="0.44514766"
                           y3="1.98377"
                           yFract="0.44230032"
                           z3="9.9288"
                           zFract="0.45489334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.69102"
                           xFract="0.72367088"
                           y3="3.39061"
                           yFract="0.75596863"
                           z3="12.79967"
                           zFract="0.581415"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31865"
                           xFract="0.84015769"
                           y3="3.4343"
                           yFract="0.76570972"
                           z3="12.41712"
                           zFract="0.56149392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <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="1.07385"
                           xFract="0.13934424"
                           y3="0.61463"
                           yFract="0.13703758"
                           z3="5.40901"
                           zFract="0.2509075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36703"
                           xFract="0.14062966"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.50533"
                           zFract="0.24797725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65513"
                           xFract="0.63729783"
                           y3="0.62438"
                           yFract="0.13921144"
                           z3="5.50389"
                           zFract="0.24791645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93996"
                           xFract="0.63773529"
                           y3="2.85698"
                           yFract="0.63699076"
                           z3="5.66117"
                           zFract="0.24789606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23494"
                           xFract="0.28912734"
                           y3="1.28713"
                           yFract="0.28697783"
                           z3="7.5690"
                           zFract="0.34827665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53382"
                           xFract="0.28875706"
                           y3="3.55146"
                           yFract="0.79183166"
                           z3="7.71905"
                           zFract="0.34782184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84206"
                           xFract="0.79374359"
                           y3="1.28187"
                           yFract="0.28580506"
                           z3="7.71897"
                           zFract="0.34783359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12277"
                           xFract="0.79101113"
                           y3="3.53584"
                           yFract="0.78834903"
                           z3="7.79279"
                           zFract="0.34385429"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43925"
                           xFract="0.44471168"
                           y3="1.98263"
                           yFract="0.44204614"
                           z3="9.92881"
                           zFract="0.45490412"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.68509"
                           xFract="0.72263883"
                           y3="3.38958"
                           yFract="0.75573898"
                           z3="12.8076"
                           zFract="0.58180773"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31467"
                           xFract="0.83943266"
                           y3="3.4339"
                           yFract="0.76562054"
                           z3="12.42387"
                           zFract="0.56182433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <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="1.07412"
                           xFract="0.13935757"
                           y3="0.61498"
                           yFract="0.13711562"
                           z3="5.40988"
                           zFract="0.25094716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36804"
                           xFract="0.14055949"
                           y3="2.85652"
                           yFract="0.6368882"
                           z3="5.50665"
                           zFract="0.24803258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65878"
                           xFract="0.63794462"
                           y3="0.62491"
                           yFract="0.13932961"
                           z3="5.50558"
                           zFract="0.24798472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94217"
                           xFract="0.63807036"
                           y3="2.85781"
                           yFract="0.63717582"
                           z3="5.66087"
                           zFract="0.24787415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2377"
                           xFract="0.28950655"
                           y3="1.28852"
                           yFract="0.28728774"
                           z3="7.56732"
                           zFract="0.34818716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53489"
                           xFract="0.28902167"
                           y3="3.55094"
                           yFract="0.79171572"
                           z3="7.72132"
                           zFract="0.34792665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84477"
                           xFract="0.79402429"
                           y3="1.28406"
                           yFract="0.28629334"
                           z3="7.72032"
                           zFract="0.34788576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12291"
                           xFract="0.790986"
                           y3="3.53631"
                           yFract="0.78845382"
                           z3="7.79255"
                           zFract="0.34384178"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44142"
                           xFract="0.4450368"
                           y3="1.98348"
                           yFract="0.44223566"
                           z3="9.9288"
                           zFract="0.45489596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.68952"
                           xFract="0.72340976"
                           y3="3.39035"
                           yFract="0.75591066"
                           z3="12.80168"
                           zFract="0.58151453"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31764"
                           xFract="0.83997353"
                           y3="3.4342"
                           yFract="0.76568743"
                           z3="12.41882"
                           zFract="0.56157716"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <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="1.07358"
                           xFract="0.13924873"
                           y3="0.61502"
                           yFract="0.13712454"
                           z3="5.4095"
                           zFract="0.25093073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36735"
                           xFract="0.14049273"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.50649"
                           zFract="0.24802803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.6378016"
                           y3="0.62437"
                           yFract="0.13920921"
                           z3="5.50549"
                           zFract="0.24798441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94165"
                           xFract="0.63802092"
                           y3="2.85735"
                           yFract="0.63707326"
                           z3="5.66143"
                           zFract="0.24790283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23684"
                           xFract="0.28939026"
                           y3="1.28807"
                           yFract="0.28718741"
                           z3="7.56805"
                           zFract="0.34822481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53429"
                           xFract="0.28890457"
                           y3="3.55095"
                           yFract="0.79171795"
                           z3="7.7206"
                           zFract="0.34789441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84365"
                           xFract="0.79389106"
                           y3="1.28331"
                           yFract="0.28612612"
                           z3="7.71977"
                           zFract="0.34786431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12293"
                           xFract="0.79098987"
                           y3="3.53631"
                           yFract="0.78845382"
                           z3="7.79229"
                           zFract="0.34382947"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44037"
                           xFract="0.444906"
                           y3="1.98283"
                           yFract="0.44209074"
                           z3="9.92861"
                           zFract="0.45489112"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.68826"
                           xFract="0.72319393"
                           y3="3.3901"
                           yFract="0.75585492"
                           z3="12.80376"
                           zFract="0.58161666"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31579"
                           xFract="0.83963253"
                           y3="3.43405"
                           yFract="0.76565398"
                           z3="12.42126"
                           zFract="0.56169779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <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="1.07227"
                           xFract="0.13898547"
                           y3="0.61511"
                           yFract="0.1371446"
                           z3="5.40859"
                           zFract="0.25089145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36571"
                           xFract="0.14033782"
                           y3="2.85446"
                           yFract="0.6364289"
                           z3="5.50612"
                           zFract="0.24801776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65524"
                           xFract="0.63746126"
                           y3="0.6231"
                           yFract="0.13892605"
                           z3="5.50527"
                           zFract="0.24798334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9404"
                           xFract="0.63790031"
                           y3="2.85626"
                           yFract="0.63683023"
                           z3="5.66276"
                           zFract="0.24797096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2348"
                           xFract="0.28911693"
                           y3="1.28698"
                           yFract="0.28694438"
                           z3="7.56978"
                           zFract="0.34831409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53286"
                           xFract="0.28862699"
                           y3="3.55096"
                           yFract="0.79172018"
                           z3="7.71887"
                           zFract="0.34781695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84099"
                           xFract="0.79357671"
                           y3="1.28151"
                           yFract="0.2857248"
                           z3="7.71848"
                           zFract="0.34781417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12298"
                           xFract="0.79099731"
                           y3="3.53633"
                           yFract="0.78845828"
                           z3="7.79165"
                           zFract="0.34379911"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43786"
                           xFract="0.444594"
                           y3="1.98127"
                           yFract="0.44174292"
                           z3="9.92813"
                           zFract="0.45487834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.68524"
                           xFract="0.72267893"
                           y3="3.38948"
                           yFract="0.75571668"
                           z3="12.80874"
                           zFract="0.58186121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31135"
                           xFract="0.83881302"
                           y3="3.4337"
                           yFract="0.76557595"
                           z3="12.42709"
                           zFract="0.56198607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <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="1.07146"
                           xFract="0.13882221"
                           y3="0.61517"
                           yFract="0.13715798"
                           z3="5.40826"
                           zFract="0.25087813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36499"
                           xFract="0.14023194"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.50619"
                           zFract="0.24802363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65461"
                           xFract="0.63740721"
                           y3="0.62249"
                           yFract="0.13879004"
                           z3="5.50545"
                           zFract="0.24799466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94008"
                           xFract="0.63789287"
                           y3="2.85577"
                           yFract="0.63672098"
                           z3="5.66336"
                           zFract="0.24800099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23408"
                           xFract="0.28901438"
                           y3="1.28665"
                           yFract="0.28687081"
                           z3="7.57037"
                           zFract="0.34834453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53223"
                           xFract="0.28852852"
                           y3="3.55075"
                           yFract="0.79167336"
                           z3="7.71839"
                           zFract="0.34779649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83999"
                           xFract="0.79343558"
                           y3="1.28104"
                           yFract="0.28562001"
                           z3="7.71806"
                           zFract="0.34779804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12288"
                           xFract="0.79098131"
                           y3="3.5363"
                           yFract="0.78845159"
                           z3="7.79127"
                           zFract="0.34378153"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43675"
                           xFract="0.4444627"
                           y3="1.98052"
                           yFract="0.4415757"
                           z3="9.92782"
                           zFract="0.45486818"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6834"
                           xFract="0.72235431"
                           y3="3.3892"
                           yFract="0.75565425"
                           z3="12.81111"
                           zFract="0.58197873"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31015"
                           xFract="0.83859214"
                           y3="3.4336"
                           yFract="0.76555365"
                           z3="12.42908"
                           zFract="0.56208353"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <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="1.0694"
                           xFract="0.13840729"
                           y3="0.61532"
                           yFract="0.13719142"
                           z3="5.40742"
                           zFract="0.25084422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36313"
                           xFract="0.13995898"
                           y3="2.85338"
                           yFract="0.63618811"
                           z3="5.50639"
                           zFract="0.24803973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6530"
                           xFract="0.63726698"
                           y3="0.62095"
                           yFract="0.13844669"
                           z3="5.50592"
                           zFract="0.24802404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.63787152"
                           y3="2.8545"
                           yFract="0.63643782"
                           z3="5.66492"
                           zFract="0.24807909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23224"
                           xFract="0.28875084"
                           y3="1.28582"
                           yFract="0.28668575"
                           z3="7.57189"
                           zFract="0.3484229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53063"
                           xFract="0.28827917"
                           y3="3.55021"
                           yFract="0.79155296"
                           z3="7.71717"
                           zFract="0.34774449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83744"
                           xFract="0.79307476"
                           y3="1.27985"
                           yFract="0.28535468"
                           z3="7.71698"
                           zFract="0.34775646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12263"
                           xFract="0.79093964"
                           y3="3.53624"
                           yFract="0.78843821"
                           z3="7.79028"
                           zFract="0.34373568"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43393"
                           xFract="0.44413075"
                           y3="1.9786"
                           yFract="0.44114762"
                           z3="9.92704"
                           zFract="0.45484274"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.67869"
                           xFract="0.7215248"
                           y3="3.38847"
                           yFract="0.75549149"
                           z3="12.8172"
                           zFract="0.58228068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30705"
                           xFract="0.83801947"
                           y3="3.43336"
                           yFract="0.76550014"
                           z3="12.43417"
                           zFract="0.56233286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <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="1.0680"
                           xFract="0.13814218"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.40711"
                           zFract="0.25083373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36226"
                           xFract="0.13980411"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.50671"
                           zFract="0.24805753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65257"
                           xFract="0.6372727"
                           y3="0.62015"
                           yFract="0.13826832"
                           z3="5.5064"
                           zFract="0.24804925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93881"
                           xFract="0.63786391"
                           y3="2.85382"
                           yFract="0.63628621"
                           z3="5.66555"
                           zFract="0.24811117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2312"
                           xFract="0.28859087"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.5724"
                           zFract="0.34845056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52972"
                           xFract="0.2881721"
                           y3="3.54959"
                           yFract="0.79141472"
                           z3="7.71688"
                           zFract="0.34773448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83627"
                           xFract="0.79286967"
                           y3="1.27966"
                           yFract="0.28531232"
                           z3="7.71671"
                           zFract="0.34774743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12211"
                           xFract="0.79086688"
                           y3="3.53599"
                           yFract="0.78838247"
                           z3="7.78974"
                           zFract="0.34371214"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43222"
                           xFract="0.44393899"
                           y3="1.97735"
                           yFract="0.44086892"
                           z3="9.92647"
                           zFract="0.45482289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6767"
                           xFract="0.72118117"
                           y3="3.3881"
                           yFract="0.755409"
                           z3="12.82023"
                           zFract="0.58242991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30449"
                           xFract="0.83754676"
                           y3="3.43316"
                           yFract="0.76545555"
                           z3="12.43754"
                           zFract="0.56249948"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <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="1.06488"
                           xFract="0.13755344"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.40643"
                           zFract="0.25081088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36031"
                           xFract="0.13945821"
                           y3="2.85298"
                           yFract="0.63609892"
                           z3="5.50743"
                           zFract="0.24809757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65161"
                           xFract="0.63728591"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.50748"
                           zFract="0.24810593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93785"
                           xFract="0.63784824"
                           y3="2.85229"
                           yFract="0.63594508"
                           z3="5.66697"
                           zFract="0.24818345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22888"
                           xFract="0.28823231"
                           y3="1.28464"
                           yFract="0.28642266"
                           z3="7.57355"
                           zFract="0.34851283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52768"
                           xFract="0.28793097"
                           y3="3.54821"
                           yFract="0.79110704"
                           z3="7.71623"
                           zFract="0.34771202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83366"
                           xFract="0.79241172"
                           y3="1.27924"
                           yFract="0.28521868"
                           z3="7.7161"
                           zFract="0.3477269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12094"
                           xFract="0.79069954"
                           y3="3.53546"
                           yFract="0.78826431"
                           z3="7.78854"
                           zFract="0.34365982"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42841"
                           xFract="0.44351116"
                           y3="1.97457"
                           yFract="0.44024909"
                           z3="9.92521"
                           zFract="0.45477912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.67228"
                           xFract="0.72041662"
                           y3="3.38729"
                           yFract="0.7552284"
                           z3="12.82698"
                           zFract="0.58276227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.29878"
                           xFract="0.83649061"
                           y3="3.43273"
                           yFract="0.76535968"
                           z3="12.44506"
                           zFract="0.56287124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <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="1.06314"
                           xFract="0.13726591"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.40639"
                           zFract="0.25081475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35968"
                           xFract="0.13934974"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.5078"
                           zFract="0.24811704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65121"
                           xFract="0.6372741"
                           y3="0.61777"
                           yFract="0.13773767"
                           z3="5.50805"
                           zFract="0.24813495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93698"
                           xFract="0.63775335"
                           y3="2.85163"
                           yFract="0.63579793"
                           z3="5.66707"
                           zFract="0.24819178"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22727"
                           xFract="0.28798102"
                           y3="1.2841"
                           yFract="0.28630226"
                           z3="7.5735"
                           zFract="0.34851602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52649"
                           xFract="0.28782086"
                           y3="3.54713"
                           yFract="0.79086624"
                           z3="7.71639"
                           zFract="0.3477248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83259"
                           xFract="0.79218043"
                           y3="1.27946"
                           yFract="0.28526773"
                           z3="7.71627"
                           zFract="0.34773763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11947"
                           xFract="0.79049087"
                           y3="3.53478"
                           yFract="0.78811269"
                           z3="7.78822"
                           zFract="0.34365011"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42585"
                           xFract="0.44323058"
                           y3="1.97264"
                           yFract="0.43981878"
                           z3="9.92463"
                           zFract="0.45476238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.66859"
                           xFract="0.71976654"
                           y3="3.38672"
                           yFract="0.75510131"
                           z3="12.8318"
                           zFract="0.58300113"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.29586"
                           xFract="0.83595052"
                           y3="3.43251"
                           yFract="0.76531063"
                           z3="12.44939"
                           zFract="0.56308419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <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="1.06015"
                           xFract="0.13677115"
                           y3="0.61395"
                           yFract="0.13688597"
                           z3="5.40632"
                           zFract="0.25082133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35861"
                           xFract="0.1391662"
                           y3="2.85265"
                           yFract="0.63602535"
                           z3="5.50845"
                           zFract="0.24815112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65054"
                           xFract="0.63725786"
                           y3="0.61675"
                           yFract="0.13751026"
                           z3="5.50902"
                           zFract="0.24818432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93548"
                           xFract="0.63758997"
                           y3="2.85049"
                           yFract="0.63554375"
                           z3="5.66724"
                           zFract="0.24820603"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22452"
                           xFract="0.28755043"
                           y3="1.28319"
                           yFract="0.28609937"
                           z3="7.57342"
                           zFract="0.3485217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52446"
                           xFract="0.28763386"
                           y3="3.54528"
                           yFract="0.79045377"
                           z3="7.71667"
                           zFract="0.34774695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83075"
                           xFract="0.7917825"
                           y3="1.27984"
                           yFract="0.28535245"
                           z3="7.71656"
                           zFract="0.34775598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11696"
                           xFract="0.79013556"
                           y3="3.53361"
                           yFract="0.78785183"
                           z3="7.78767"
                           zFract="0.34363337"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42146"
                           xFract="0.44274838"
                           y3="1.96934"
                           yFract="0.43908301"
                           z3="9.92366"
                           zFract="0.45473483"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.66225"
                           xFract="0.71864967"
                           y3="3.38574"
                           yFract="0.75488281"
                           z3="12.84005"
                           zFract="0.58341005"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.29084"
                           xFract="0.8350211"
                           y3="3.43214"
                           yFract="0.76522813"
                           z3="12.45683"
                           zFract="0.56345009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <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="1.05898"
                           xFract="0.13661826"
                           y3="0.61329"
                           yFract="0.13673882"
                           z3="5.40661"
                           zFract="0.25083949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35836"
                           xFract="0.1391523"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.5086"
                           zFract="0.24815944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65001"
                           xFract="0.6371665"
                           y3="0.61665"
                           yFract="0.13748796"
                           z3="5.50927"
                           zFract="0.2481978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93446"
                           xFract="0.63742387"
                           y3="2.85021"
                           yFract="0.63548132"
                           z3="5.6667"
                           zFract="0.24818398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22289"
                           xFract="0.28730527"
                           y3="1.28256"
                           yFract="0.2859589"
                           z3="7.57277"
                           zFract="0.34849681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52331"
                           xFract="0.28751815"
                           y3="3.54432"
                           yFract="0.79023973"
                           z3="7.71717"
                           zFract="0.34777545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8301"
                           xFract="0.79163018"
                           y3="1.28008"
                           yFract="0.28540596"
                           z3="7.71711"
                           zFract="0.34778339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11516"
                           xFract="0.7898742"
                           y3="3.53283"
                           yFract="0.78767792"
                           z3="7.7878"
                           zFract="0.343646"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41894"
                           xFract="0.44246665"
                           y3="1.96749"
                           yFract="0.43867054"
                           z3="9.92356"
                           zFract="0.45474047"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.65953"
                           xFract="0.71817824"
                           y3="3.38525"
                           yFract="0.75477356"
                           z3="12.84417"
                           zFract="0.58361297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.28706"
                           xFract="0.83432253"
                           y3="3.43185"
                           yFract="0.76516347"
                           z3="12.46156"
                           zFract="0.56368449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <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="1.0559"
                           xFract="0.13621605"
                           y3="0.61155"
                           yFract="0.13635087"
                           z3="5.40739"
                           zFract="0.25088806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3577"
                           xFract="0.13911355"
                           y3="2.85154"
                           yFract="0.63577786"
                           z3="5.5090"
                           zFract="0.24818154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64862"
                           xFract="0.63692665"
                           y3="0.61639"
                           yFract="0.13742999"
                           z3="5.50993"
                           zFract="0.24823337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93178"
                           xFract="0.6369846"
                           y3="2.8495"
                           yFract="0.63532302"
                           z3="5.66531"
                           zFract="0.24812736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21861"
                           xFract="0.28666219"
                           y3="1.2809"
                           yFract="0.28558879"
                           z3="7.57105"
                           zFract="0.34843084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5203"
                           xFract="0.28721611"
                           y3="3.5418"
                           yFract="0.78967787"
                           z3="7.71846"
                           zFract="0.34784916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82841"
                           xFract="0.79123126"
                           y3="1.28073"
                           yFract="0.28555089"
                           z3="7.71855"
                           zFract="0.34785508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11046"
                           xFract="0.78919323"
                           y3="3.53078"
                           yFract="0.78722085"
                           z3="7.78812"
                           zFract="0.34367807"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41234"
                           xFract="0.44172711"
                           y3="1.96266"
                           yFract="0.43759364"
                           z3="9.9233"
                           zFract="0.45475532"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6524"
                           xFract="0.71694196"
                           y3="3.38397"
                           yFract="0.75448817"
                           z3="12.85494"
                           zFract="0.58414348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27714"
                           xFract="0.83248689"
                           y3="3.43111"
                           yFract="0.76499848"
                           z3="12.47399"
                           zFract="0.56430042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <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="1.05533"
                           xFract="0.13615472"
                           y3="0.61111"
                           yFract="0.13625276"
                           z3="5.40764"
                           zFract="0.25090222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35754"
                           xFract="0.13911039"
                           y3="2.85129"
                           yFract="0.63572212"
                           z3="5.50903"
                           zFract="0.24818383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64821"
                           xFract="0.63684627"
                           y3="0.6164"
                           yFract="0.13743222"
                           z3="5.51001"
                           zFract="0.2482383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93115"
                           xFract="0.63687169"
                           y3="2.84942"
                           yFract="0.63530519"
                           z3="5.66487"
                           zFract="0.24810856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21758"
                           xFract="0.28651193"
                           y3="1.28046"
                           yFract="0.28549069"
                           z3="7.57051"
                           zFract="0.34840908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51953"
                           xFract="0.28712833"
                           y3="3.54125"
                           yFract="0.78955524"
                           z3="7.71885"
                           zFract="0.34787069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82803"
                           xFract="0.79115002"
                           y3="1.2808"
                           yFract="0.2855665"
                           z3="7.71898"
                           zFract="0.34787633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1093"
                           xFract="0.78901894"
                           y3="3.53033"
                           yFract="0.78712052"
                           z3="7.78826"
                           zFract="0.34368877"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4107"
                           xFract="0.44154221"
                           y3="1.96147"
                           yFract="0.43732832"
                           z3="9.92336"
                           zFract="0.45476487"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.65018"
                           xFract="0.71655164"
                           y3="3.38362"
                           yFract="0.75441014"
                           z3="12.85786"
                           zFract="0.58428815"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27515"
                           xFract="0.83211882"
                           y3="3.43096"
                           yFract="0.76496504"
                           z3="12.47674"
                           zFract="0.56443608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <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="1.05361"
                           xFract="0.13597102"
                           y3="0.60977"
                           yFract="0.135954"
                           z3="5.40839"
                           zFract="0.25094479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35708"
                           xFract="0.13910364"
                           y3="2.85055"
                           yFract="0.63555713"
                           z3="5.50914"
                           zFract="0.24819158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6470"
                           xFract="0.63661012"
                           y3="0.61642"
                           yFract="0.13743668"
                           z3="5.51025"
                           zFract="0.24825308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92925"
                           xFract="0.63652768"
                           y3="2.84921"
                           yFract="0.63525837"
                           z3="5.66357"
                           zFract="0.2480531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21448"
                           xFract="0.28606143"
                           y3="1.27912"
                           yFract="0.28519192"
                           z3="7.5689"
                           zFract="0.34834435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51723"
                           xFract="0.28686582"
                           y3="3.53961"
                           yFract="0.78918959"
                           z3="7.7200"
                           zFract="0.34793429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82687"
                           xFract="0.79090022"
                           y3="1.28103"
                           yFract="0.28561778"
                           z3="7.72024"
                           zFract="0.3479387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10582"
                           xFract="0.78849831"
                           y3="3.52896"
                           yFract="0.78681507"
                           z3="7.7887"
                           zFract="0.34372185"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40578"
                           xFract="0.44098753"
                           y3="1.9579"
                           yFract="0.43653236"
                           z3="9.92355"
                           zFract="0.45479399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.64353"
                           xFract="0.71538373"
                           y3="3.38256"
                           yFract="0.7541738"
                           z3="12.86662"
                           zFract="0.58472214"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2692"
                           xFract="0.8310196"
                           y3="3.4305"
                           yFract="0.76486248"
                           z3="12.48502"
                           zFract="0.56484441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <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="1.05018"
                           xFract="0.13560444"
                           y3="0.6071"
                           yFract="0.1353587"
                           z3="5.40989"
                           zFract="0.25102987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35616"
                           xFract="0.13908904"
                           y3="2.84908"
                           yFract="0.63522938"
                           z3="5.50935"
                           zFract="0.24820659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64457"
                           xFract="0.63613478"
                           y3="0.61647"
                           yFract="0.13744783"
                           z3="5.51073"
                           zFract="0.24828264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92545"
                           xFract="0.6358419"
                           y3="2.84877"
                           yFract="0.63516026"
                           z3="5.66097"
                           zFract="0.24794221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20829"
                           xFract="0.28516126"
                           y3="1.27645"
                           yFract="0.28459662"
                           z3="7.56568"
                           zFract="0.34821485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51263"
                           xFract="0.28634079"
                           y3="3.53633"
                           yFract="0.78845828"
                           z3="7.72231"
                           zFract="0.34806196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82455"
                           xFract="0.79040061"
                           y3="1.28149"
                           yFract="0.28572034"
                           z3="7.72278"
                           zFract="0.34806439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09887"
                           xFract="0.78745788"
                           y3="3.52623"
                           yFract="0.78620639"
                           z3="7.78956"
                           zFract="0.34378701"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39595"
                           xFract="0.4398812"
                           y3="1.95075"
                           yFract="0.4349382"
                           z3="9.92392"
                           zFract="0.45485174"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63022"
                           xFract="0.71304486"
                           y3="3.38045"
                           yFract="0.75370336"
                           z3="12.88413"
                           zFract="0.58558966"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25729"
                           xFract="0.82881812"
                           y3="3.42959"
                           yFract="0.76465959"
                           z3="12.50158"
                           zFract="0.5656611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <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="1.05153"
                           xFract="0.13574882"
                           y3="0.60815"
                           yFract="0.1355928"
                           z3="5.4093"
                           zFract="0.2509964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35652"
                           xFract="0.13909422"
                           y3="2.84966"
                           yFract="0.6353587"
                           z3="5.50927"
                           zFract="0.24820081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64553"
                           xFract="0.6363226"
                           y3="0.61645"
                           yFract="0.13744337"
                           z3="5.51054"
                           zFract="0.24827094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92694"
                           xFract="0.63611108"
                           y3="2.84894"
                           yFract="0.63519817"
                           z3="5.66199"
                           zFract="0.24798572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21073"
                           xFract="0.28551637"
                           y3="1.2775"
                           yFract="0.28483073"
                           z3="7.56695"
                           zFract="0.34826594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51444"
                           xFract="0.28654744"
                           y3="3.53762"
                           yFract="0.7887459"
                           z3="7.7214"
                           zFract="0.34801167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82546"
                           xFract="0.79059653"
                           y3="1.28131"
                           yFract="0.2856802"
                           z3="7.72178"
                           zFract="0.34801491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1016"
                           xFract="0.78786683"
                           y3="3.5273"
                           yFract="0.78644496"
                           z3="7.78922"
                           zFract="0.34376131"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39982"
                           xFract="0.4403173"
                           y3="1.95356"
                           yFract="0.43556471"
                           z3="9.92377"
                           zFract="0.45482881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63546"
                           xFract="0.71396572"
                           y3="3.38128"
                           yFract="0.75388841"
                           z3="12.87724"
                           zFract="0.58524829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26198"
                           xFract="0.82968485"
                           y3="3.42995"
                           yFract="0.76473985"
                           z3="12.49506"
                           zFract="0.56533955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <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="1.05193"
                           xFract="0.13581504"
                           y3="0.60825"
                           yFract="0.1356151"
                           z3="5.40928"
                           zFract="0.25099414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35624"
                           xFract="0.13904564"
                           y3="2.84961"
                           yFract="0.63534755"
                           z3="5.50915"
                           zFract="0.24819604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64542"
                           xFract="0.63630355"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.51037"
                           zFract="0.24826328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92723"
                           xFract="0.63614827"
                           y3="2.84911"
                           yFract="0.63523607"
                           z3="5.66209"
                           zFract="0.24798932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21101"
                           xFract="0.2855705"
                           y3="1.2775"
                           yFract="0.28483073"
                           z3="7.56695"
                           zFract="0.34826513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51423"
                           xFract="0.28648796"
                           y3="3.53779"
                           yFract="0.7887838"
                           z3="7.7215"
                           zFract="0.34801671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82525"
                           xFract="0.79060257"
                           y3="1.28089"
                           yFract="0.28558656"
                           z3="7.72178"
                           zFract="0.34801622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10187"
                           xFract="0.78788682"
                           y3="3.52759"
                           yFract="0.78650961"
                           z3="7.78922"
                           zFract="0.34376005"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39983"
                           xFract="0.44031035"
                           y3="1.95364"
                           yFract="0.43558255"
                           z3="9.92401"
                           zFract="0.45483996"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63522"
                           xFract="0.71392155"
                           y3="3.38126"
                           yFract="0.75388395"
                           z3="12.87734"
                           zFract="0.58525373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26221"
                           xFract="0.82972821"
                           y3="3.42996"
                           yFract="0.76474208"
                           z3="12.49487"
                           zFract="0.56532991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <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="1.05313"
                           xFract="0.13601594"
                           y3="0.60853"
                           yFract="0.13567753"
                           z3="5.40922"
                           zFract="0.25098738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35542"
                           xFract="0.13890377"
                           y3="2.84946"
                           yFract="0.63531411"
                           z3="5.5088"
                           zFract="0.24818216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64509"
                           xFract="0.63624864"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.50985"
                           zFract="0.24823985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92808"
                           xFract="0.63625706"
                           y3="2.84961"
                           yFract="0.63534755"
                           z3="5.66239"
                           zFract="0.24800017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21187"
                           xFract="0.28573787"
                           y3="1.27749"
                           yFract="0.2848285"
                           z3="7.56698"
                           zFract="0.34826408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51359"
                           xFract="0.28630759"
                           y3="3.5383"
                           yFract="0.78889751"
                           z3="7.72181"
                           zFract="0.34803232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82463"
                           xFract="0.79062154"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.72177"
                           zFract="0.34801963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10269"
                           xFract="0.78795095"
                           y3="3.52844"
                           yFract="0.78669913"
                           z3="7.78922"
                           zFract="0.34375626"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39988"
                           xFract="0.44029669"
                           y3="1.95385"
                           yFract="0.43562937"
                           z3="9.92471"
                           zFract="0.45487247"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63452"
                           xFract="0.7137951"
                           y3="3.38118"
                           yFract="0.75386612"
                           z3="12.87764"
                           zFract="0.58527003"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26292"
                           xFract="0.82986214"
                           y3="3.42999"
                           yFract="0.76474877"
                           z3="12.49427"
                           zFract="0.56529952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <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="1.05358"
                           xFract="0.13609294"
                           y3="0.60862"
                           yFract="0.1356976"
                           z3="5.40921"
                           zFract="0.25098546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35513"
                           xFract="0.13885215"
                           y3="2.84942"
                           yFract="0.63530519"
                           z3="5.50866"
                           zFract="0.24817646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6450"
                           xFract="0.63623124"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.50964"
                           zFract="0.24823021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92837"
                           xFract="0.63629314"
                           y3="2.84979"
                           yFract="0.63538768"
                           z3="5.66251"
                           zFract="0.24800469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21217"
                           xFract="0.28579476"
                           y3="1.2775"
                           yFract="0.28483073"
                           z3="7.56698"
                           zFract="0.3482632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51336"
                           xFract="0.28624536"
                           y3="3.53846"
                           yFract="0.78893318"
                           z3="7.72193"
                           zFract="0.34803838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8244"
                           xFract="0.79062816"
                           y3="1.27918"
                           yFract="0.2852053"
                           z3="7.72177"
                           zFract="0.34802106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10296"
                           xFract="0.78797094"
                           y3="3.52873"
                           yFract="0.78676379"
                           z3="7.78924"
                           zFract="0.34375594"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39986"
                           xFract="0.44028394"
                           y3="1.95393"
                           yFract="0.43564721"
                           z3="9.9250"
                           zFract="0.45488607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63471"
                           xFract="0.71383072"
                           y3="3.38119"
                           yFract="0.75386835"
                           z3="12.8775"
                           zFract="0.58526287"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26261"
                           xFract="0.82980665"
                           y3="3.42995"
                           yFract="0.76473985"
                           z3="12.49443"
                           zFract="0.56530803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <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="1.0549"
                           xFract="0.13632037"
                           y3="0.60887"
                           yFract="0.13575334"
                           z3="5.4092"
                           zFract="0.25098076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35427"
                           xFract="0.13869921"
                           y3="2.8493"
                           yFract="0.63527843"
                           z3="5.50826"
                           zFract="0.24816028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.63618068"
                           y3="0.61637"
                           yFract="0.13742553"
                           z3="5.50901"
                           zFract="0.24820119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92922"
                           xFract="0.6363975"
                           y3="2.85033"
                           yFract="0.63550808"
                           z3="5.6629"
                           zFract="0.24801973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21307"
                           xFract="0.28596654"
                           y3="1.27752"
                           yFract="0.28483519"
                           z3="7.56697"
                           zFract="0.3482601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51266"
                           xFract="0.28605449"
                           y3="3.53896"
                           yFract="0.78904466"
                           z3="7.72229"
                           zFract="0.34805653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82372"
                           xFract="0.79064774"
                           y3="1.27782"
                           yFract="0.28490208"
                           z3="7.72177"
                           zFract="0.34802529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10376"
                           xFract="0.7880312"
                           y3="3.52958"
                           yFract="0.7869533"
                           z3="7.78928"
                           zFract="0.3437541"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39981"
                           xFract="0.44024762"
                           y3="1.95417"
                           yFract="0.43570072"
                           z3="9.92588"
                           zFract="0.4549273"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63531"
                           xFract="0.71394561"
                           y3="3.3812"
                           yFract="0.75387058"
                           z3="12.87707"
                           zFract="0.58524084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26169"
                           xFract="0.829641"
                           y3="3.42984"
                           yFract="0.76471533"
                           z3="12.49488"
                           zFract="0.56533208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <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="1.05538"
                           xFract="0.13640873"
                           y3="0.60891"
                           yFract="0.13576225"
                           z3="5.40924"
                           zFract="0.25098119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35406"
                           xFract="0.1386575"
                           y3="2.84931"
                           yFract="0.63528066"
                           z3="5.50812"
                           zFract="0.24815427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64477"
                           xFract="0.63617122"
                           y3="0.61649"
                           yFract="0.13745229"
                           z3="5.50872"
                           zFract="0.24818726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92948"
                           xFract="0.63642888"
                           y3="2.8505"
                           yFract="0.63554598"
                           z3="5.66311"
                           zFract="0.24802859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2134"
                           xFract="0.28602589"
                           y3="1.27756"
                           yFract="0.28484411"
                           z3="7.56698"
                           zFract="0.34825955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51244"
                           xFract="0.28599641"
                           y3="3.5391"
                           yFract="0.78907588"
                           z3="7.72245"
                           zFract="0.34806448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8235"
                           xFract="0.79065408"
                           y3="1.27738"
                           yFract="0.28480397"
                           z3="7.72179"
                           zFract="0.3480276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1040"
                           xFract="0.78805316"
                           y3="3.5298"
                           yFract="0.78700235"
                           z3="7.78931"
                           zFract="0.34375446"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39976"
                           xFract="0.44022462"
                           y3="1.95429"
                           yFract="0.43572747"
                           z3="9.92625"
                           zFract="0.45494469"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63505"
                           xFract="0.7139009"
                           y3="3.38115"
                           yFract="0.75385943"
                           z3="12.87722"
                           zFract="0.58524875"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26168"
                           xFract="0.82964129"
                           y3="3.42982"
                           yFract="0.76471087"
                           z3="12.49486"
                           zFract="0.5653312"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <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="1.05633"
                           xFract="0.13658239"
                           y3="0.6090"
                           yFract="0.13578232"
                           z3="5.40933"
                           zFract="0.25098254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35363"
                           xFract="0.13857104"
                           y3="2.84934"
                           yFract="0.63528735"
                           z3="5.50782"
                           zFract="0.24814132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64481"
                           xFract="0.63615341"
                           y3="0.61672"
                           yFract="0.13750357"
                           z3="5.50814"
                           zFract="0.24815941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9300"
                           xFract="0.63649165"
                           y3="2.85084"
                           yFract="0.63562179"
                           z3="5.66353"
                           zFract="0.24804633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21406"
                           xFract="0.28614238"
                           y3="1.27766"
                           yFract="0.2848664"
                           z3="7.56699"
                           zFract="0.34825795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5120"
                           xFract="0.28587914"
                           y3="3.53939"
                           yFract="0.78914054"
                           z3="7.72277"
                           zFract="0.34808035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.7906637"
                           y3="1.27651"
                           yFract="0.28461"
                           z3="7.72183"
                           zFract="0.34803224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10449"
                           xFract="0.78809903"
                           y3="3.53024"
                           yFract="0.78710046"
                           z3="7.78938"
                           zFract="0.34375561"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39966"
                           xFract="0.44017863"
                           y3="1.95453"
                           yFract="0.43578098"
                           z3="9.92701"
                           zFract="0.45498041"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63455"
                           xFract="0.71381312"
                           y3="3.38107"
                           yFract="0.75384159"
                           z3="12.87751"
                           zFract="0.585264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26165"
                           xFract="0.82963993"
                           y3="3.42978"
                           yFract="0.76470195"
                           z3="12.49482"
                           zFract="0.56532947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <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="1.05648"
                           xFract="0.13661584"
                           y3="0.60896"
                           yFract="0.1357734"
                           z3="5.40943"
                           zFract="0.25098689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35372"
                           xFract="0.13857511"
                           y3="2.84946"
                           yFract="0.63531411"
                           z3="5.50778"
                           zFract="0.24813897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64506"
                           xFract="0.63617953"
                           y3="0.61692"
                           yFract="0.13754816"
                           z3="5.50795"
                           zFract="0.2481494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93001"
                           xFract="0.63649136"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.66371"
                           zFract="0.24805475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21417"
                           xFract="0.28615477"
                           y3="1.27774"
                           yFract="0.28488424"
                           z3="7.56702"
                           zFract="0.34825891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5120"
                           xFract="0.28588025"
                           y3="3.53938"
                           yFract="0.78913831"
                           z3="7.7229"
                           zFract="0.3480865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82302"
                           xFract="0.79066457"
                           y3="1.27645"
                           yFract="0.28459662"
                           z3="7.72186"
                           zFract="0.34803384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1045"
                           xFract="0.78810762"
                           y3="3.53018"
                           yFract="0.78708708"
                           z3="7.78941"
                           zFract="0.34375709"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39959"
                           xFract="0.44015177"
                           y3="1.95465"
                           yFract="0.43580774"
                           z3="9.92725"
                           zFract="0.45499173"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63441"
                           xFract="0.71379049"
                           y3="3.38103"
                           yFract="0.75383267"
                           z3="12.87761"
                           zFract="0.58526919"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26146"
                           xFract="0.82960764"
                           y3="3.42974"
                           yFract="0.76469303"
                           z3="12.49494"
                           zFract="0.56533574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <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="0.13671645"
                           y3="0.60882"
                           yFract="0.13574219"
                           z3="5.40974"
                           zFract="0.25100047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35398"
                           xFract="0.13858318"
                           y3="2.84984"
                           yFract="0.63539883"
                           z3="5.50766"
                           zFract="0.24813193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64579"
                           xFract="0.63625291"
                           y3="0.61753"
                           yFract="0.13768416"
                           z3="5.5074"
                           zFract="0.24812034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93004"
                           xFract="0.63648939"
                           y3="2.85093"
                           yFract="0.63564186"
                           z3="5.66426"
                           zFract="0.24808048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21449"
                           xFract="0.28618998"
                           y3="1.27798"
                           yFract="0.28493775"
                           z3="7.5671"
                           zFract="0.34826136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51201"
                           xFract="0.28588441"
                           y3="3.53936"
                           yFract="0.78913385"
                           z3="7.72329"
                           zFract="0.34810489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82294"
                           xFract="0.79066687"
                           y3="1.27629"
                           yFract="0.28456095"
                           z3="7.72194"
                           zFract="0.34803811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10452"
                           xFract="0.78813037"
                           y3="3.53001"
                           yFract="0.78704918"
                           z3="7.78952"
                           zFract="0.34376251"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39939"
                           xFract="0.4400709"
                           y3="1.95503"
                           yFract="0.43589246"
                           z3="9.92797"
                           zFract="0.45502562"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63399"
                           xFract="0.71372151"
                           y3="3.38092"
                           yFract="0.75380815"
                           z3="12.87792"
                           zFract="0.5852852"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26088"
                           xFract="0.82950884"
                           y3="3.42962"
                           yFract="0.76466627"
                           z3="12.49527"
                           zFract="0.56535317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <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="1.0578"
                           xFract="0.13691657"
                           y3="0.60855"
                           yFract="0.13568199"
                           z3="5.41035"
                           zFract="0.25102715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35452"
                           xFract="0.13860317"
                           y3="2.8506"
                           yFract="0.63556828"
                           z3="5.5074"
                           zFract="0.24811684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64726"
                           xFract="0.63640161"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.50629"
                           zFract="0.24806172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93012"
                           xFract="0.63648931"
                           y3="2.85107"
                           yFract="0.63567307"
                           z3="5.66536"
                           zFract="0.24813188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21515"
                           xFract="0.28626426"
                           y3="1.27846"
                           yFract="0.28504477"
                           z3="7.56727"
                           zFract="0.34826667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51202"
                           xFract="0.285893"
                           y3="3.5393"
                           yFract="0.78912047"
                           z3="7.72408"
                           zFract="0.34814221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82277"
                           xFract="0.79066954"
                           y3="1.27597"
                           yFract="0.2844896"
                           z3="7.72209"
                           zFract="0.34804621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10457"
                           xFract="0.7881778"
                           y3="3.52967"
                           yFract="0.78697337"
                           z3="7.78974"
                           zFract="0.3437733"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39899"
                           xFract="0.43991028"
                           y3="1.95578"
                           yFract="0.43605968"
                           z3="9.9294"
                           zFract="0.45509295"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63314"
                           xFract="0.71358273"
                           y3="3.38069"
                           yFract="0.75375687"
                           z3="12.87853"
                           zFract="0.5853168"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25972"
                           xFract="0.82930901"
                           y3="3.4294"
                           yFract="0.76461722"
                           z3="12.49594"
                           zFract="0.56538848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <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="1.05804"
                           xFract="0.13695963"
                           y3="0.60858"
                           yFract="0.13568868"
                           z3="5.41056"
                           zFract="0.2510363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35478"
                           xFract="0.13862455"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.50746"
                           zFract="0.24811849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64772"
                           xFract="0.63646167"
                           y3="0.61901"
                           yFract="0.13801414"
                           z3="5.50631"
                           zFract="0.24806091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93023"
                           xFract="0.63650724"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.66554"
                           zFract="0.24814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21525"
                           xFract="0.28627471"
                           y3="1.27854"
                           yFract="0.28506261"
                           z3="7.5673"
                           zFract="0.34826766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51219"
                           xFract="0.28593364"
                           y3="3.53923"
                           yFract="0.78910486"
                           z3="7.72447"
                           zFract="0.34816023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82285"
                           xFract="0.79067168"
                           y3="1.27609"
                           yFract="0.28451636"
                           z3="7.72229"
                           zFract="0.34805521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10449"
                           xFract="0.78817566"
                           y3="3.52955"
                           yFract="0.78694661"
                           z3="7.78973"
                           zFract="0.34377326"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39883"
                           xFract="0.43984602"
                           y3="1.95608"
                           yFract="0.43612657"
                           z3="9.92972"
                           zFract="0.455108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63237"
                           xFract="0.7134483"
                           y3="3.38056"
                           yFract="0.75372788"
                           z3="12.87904"
                           zFract="0.58534328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25961"
                           xFract="0.82929552"
                           y3="3.42933"
                           yFract="0.76460162"
                           z3="12.4960"
                           zFract="0.56539174"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <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="1.05809"
                           xFract="0.13696819"
                           y3="0.60859"
                           yFract="0.13569091"
                           z3="5.4106"
                           zFract="0.25103803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35484"
                           xFract="0.13862949"
                           y3="2.85092"
                           yFract="0.63563963"
                           z3="5.50747"
                           zFract="0.24811868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64782"
                           xFract="0.63647434"
                           y3="0.61907"
                           yFract="0.13802752"
                           z3="5.50631"
                           zFract="0.24806052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93025"
                           xFract="0.63651"
                           y3="2.85111"
                           yFract="0.63568199"
                           z3="5.66558"
                           zFract="0.24814181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21527"
                           xFract="0.28627636"
                           y3="1.27856"
                           yFract="0.28506707"
                           z3="7.5673"
                           zFract="0.34826757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51223"
                           xFract="0.28594249"
                           y3="3.53922"
                           yFract="0.78910263"
                           z3="7.72455"
                           zFract="0.3481639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82286"
                           xFract="0.79067139"
                           y3="1.27611"
                           yFract="0.28452082"
                           z3="7.72234"
                           zFract="0.3480575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10448"
                           xFract="0.78817706"
                           y3="3.52952"
                           yFract="0.78693993"
                           z3="7.78973"
                           zFract="0.34377334"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3988"
                           xFract="0.43983356"
                           y3="1.95614"
                           yFract="0.43613995"
                           z3="9.92978"
                           zFract="0.45511081"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63221"
                           xFract="0.71341959"
                           y3="3.38054"
                           yFract="0.75372342"
                           z3="12.87915"
                           zFract="0.58534896"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25958"
                           xFract="0.82929083"
                           y3="3.42932"
                           yFract="0.76459939"
                           z3="12.49601"
                           zFract="0.56539232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <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="1.05823"
                           xFract="0.1369897"
                           y3="0.60864"
                           yFract="0.13570205"
                           z3="5.41073"
                           zFract="0.25104367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35501"
                           xFract="0.1386457"
                           y3="2.85107"
                           yFract="0.63567307"
                           z3="5.50754"
                           zFract="0.24812124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64808"
                           xFract="0.63651127"
                           y3="0.61919"
                           yFract="0.13805428"
                           z3="5.50642"
                           zFract="0.24806475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93034"
                           xFract="0.63652406"
                           y3="2.85114"
                           yFract="0.63568868"
                           z3="5.66564"
                           zFract="0.24814433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2153"
                           xFract="0.28627882"
                           y3="1.27859"
                           yFract="0.28507375"
                           z3="7.56732"
                           zFract="0.34826838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51236"
                           xFract="0.28597206"
                           y3="3.53918"
                           yFract="0.78909371"
                           z3="7.72479"
                           zFract="0.34817491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82294"
                           xFract="0.79067464"
                           y3="1.27622"
                           yFract="0.28454534"
                           z3="7.7225"
                           zFract="0.34806463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10442"
                           xFract="0.78817101"
                           y3="3.52947"
                           yFract="0.78692878"
                           z3="7.7897"
                           zFract="0.34377218"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39869"
                           xFract="0.43979119"
                           y3="1.95633"
                           yFract="0.43618231"
                           z3="9.92993"
                           zFract="0.45511788"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63192"
                           xFract="0.7133713"
                           y3="3.38047"
                           yFract="0.75370782"
                           z3="12.87936"
                           zFract="0.58535982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25928"
                           xFract="0.82924061"
                           y3="3.42925"
                           yFract="0.76458378"
                           z3="12.4962"
                           zFract="0.56540226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <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="1.05865"
                           xFract="0.13705313"
                           y3="0.6088"
                           yFract="0.13573773"
                           z3="5.41112"
                           zFract="0.25106058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35553"
                           xFract="0.13869625"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.50775"
                           zFract="0.24812889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64887"
                           xFract="0.63662402"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.50675"
                           zFract="0.24807743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93062"
                           xFract="0.6365682"
                           y3="2.85123"
                           yFract="0.63570874"
                           z3="5.66581"
                           zFract="0.24815139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2154"
                           xFract="0.28628927"
                           y3="1.27867"
                           yFract="0.28509159"
                           z3="7.56737"
                           zFract="0.34827031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51277"
                           xFract="0.28606576"
                           y3="3.53905"
                           yFract="0.78906473"
                           z3="7.72552"
                           zFract="0.34820836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82316"
                           xFract="0.79068275"
                           y3="1.27653"
                           yFract="0.28461446"
                           z3="7.72297"
                           zFract="0.34808564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10425"
                           xFract="0.78815703"
                           y3="3.5293"
                           yFract="0.78689087"
                           z3="7.78962"
                           zFract="0.34376919"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39836"
                           xFract="0.43966298"
                           y3="1.95691"
                           yFract="0.43631163"
                           z3="9.93037"
                           zFract="0.45513861"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.63105"
                           xFract="0.71322643"
                           y3="3.38026"
                           yFract="0.75366099"
                           z3="12.8800"
                           zFract="0.58539286"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25836"
                           xFract="0.82908385"
                           y3="3.42906"
                           yFract="0.76454142"
                           z3="12.49676"
                           zFract="0.56543163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <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="1.0595"
                           xFract="0.13718192"
                           y3="0.60912"
                           yFract="0.13580908"
                           z3="5.41191"
                           zFract="0.25109484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35657"
                           xFract="0.13879514"
                           y3="2.85244"
                           yFract="0.63597852"
                           z3="5.50816"
                           zFract="0.24814369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65045"
                           xFract="0.63685063"
                           y3="0.62026"
                           yFract="0.13829284"
                           z3="5.50741"
                           zFract="0.24810281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.63665454"
                           y3="2.85141"
                           yFract="0.63574888"
                           z3="5.66616"
                           zFract="0.248166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2156"
                           xFract="0.28630906"
                           y3="1.27884"
                           yFract="0.28512949"
                           z3="7.56747"
                           zFract="0.34827417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51358"
                           xFract="0.28625013"
                           y3="3.5388"
                           yFract="0.78900899"
                           z3="7.72698"
                           zFract="0.34827528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8236"
                           xFract="0.79069895"
                           y3="1.27715"
                           yFract="0.28475269"
                           z3="7.72393"
                           zFract="0.3481286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1039"
                           xFract="0.78812823"
                           y3="3.52895"
                           yFract="0.78681284"
                           z3="7.78946"
                           zFract="0.34376324"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3977"
                           xFract="0.43940766"
                           y3="1.95806"
                           yFract="0.43656803"
                           z3="9.93127"
                           zFract="0.45518103"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6293"
                           xFract="0.71293475"
                           y3="3.37984"
                           yFract="0.75356735"
                           z3="12.88127"
                           zFract="0.58545849"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25652"
                           xFract="0.82877143"
                           y3="3.42867"
                           yFract="0.76445446"
                           z3="12.49787"
                           zFract="0.56548993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <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="1.05977"
                           xFract="0.13721524"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.41202"
                           zFract="0.25109897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35675"
                           xFract="0.13882327"
                           y3="2.8525"
                           yFract="0.6359919"
                           z3="5.50831"
                           zFract="0.24815014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.63686725"
                           y3="0.62018"
                           yFract="0.13827501"
                           z3="5.50768"
                           zFract="0.24811555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93141"
                           xFract="0.63668206"
                           y3="2.85158"
                           yFract="0.63578678"
                           z3="5.66604"
                           zFract="0.24815937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21567"
                           xFract="0.28632148"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.56755"
                           zFract="0.34827772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51363"
                           xFract="0.28624758"
                           y3="3.53891"
                           yFract="0.78903352"
                           z3="7.72715"
                           zFract="0.34828297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82371"
                           xFract="0.79072133"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.72422"
                           zFract="0.34814197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10406"
                           xFract="0.78813695"
                           y3="3.52915"
                           yFract="0.78685743"
                           z3="7.78951"
                           zFract="0.3437648"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3976"
                           xFract="0.43936833"
                           y3="1.95824"
                           yFract="0.43660816"
                           z3="9.93126"
                           zFract="0.45518055"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62933"
                           xFract="0.71294721"
                           y3="3.37978"
                           yFract="0.75355397"
                           z3="12.88132"
                           zFract="0.58546086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25552"
                           xFract="0.82859365"
                           y3="3.42853"
                           yFract="0.76442325"
                           z3="12.49849"
                           zFract="0.56552228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <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="1.05974"
                           xFract="0.13721166"
                           y3="0.60927"
                           yFract="0.13584252"
                           z3="5.41201"
                           zFract="0.25109861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35673"
                           xFract="0.13882052"
                           y3="2.85249"
                           yFract="0.63598967"
                           z3="5.5083"
                           zFract="0.24814974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.63686613"
                           y3="0.62019"
                           yFract="0.13827724"
                           z3="5.50765"
                           zFract="0.24811412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93138"
                           xFract="0.63667848"
                           y3="2.85156"
                           yFract="0.63578232"
                           z3="5.66605"
                           zFract="0.24815996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21566"
                           xFract="0.28631955"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.56754"
                           zFract="0.34827728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51363"
                           xFract="0.28624869"
                           y3="3.5389"
                           yFract="0.78903129"
                           z3="7.72713"
                           zFract="0.34828204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8237"
                           xFract="0.7907194"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.72419"
                           zFract="0.34814059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10404"
                           xFract="0.78813531"
                           y3="3.52913"
                           yFract="0.78685297"
                           z3="7.7895"
                           zFract="0.34376442"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39761"
                           xFract="0.43937249"
                           y3="1.95822"
                           yFract="0.4366037"
                           z3="9.93126"
                           zFract="0.45518055"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62933"
                           xFract="0.71294721"
                           y3="3.37978"
                           yFract="0.75355397"
                           z3="12.88131"
                           zFract="0.58546039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25563"
                           xFract="0.8286127"
                           y3="3.42855"
                           yFract="0.76442771"
                           z3="12.49842"
                           zFract="0.56551863"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <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="1.0600"
                           xFract="0.13723638"
                           y3="0.6095"
                           yFract="0.1358938"
                           z3="5.41209"
                           zFract="0.25110125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35687"
                           xFract="0.13885091"
                           y3="2.85246"
                           yFract="0.63598298"
                           z3="5.50847"
                           zFract="0.2481574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65036"
                           xFract="0.63686544"
                           y3="0.61997"
                           yFract="0.13822819"
                           z3="5.50797"
                           zFract="0.24812995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93167"
                           xFract="0.63671122"
                           y3="2.85177"
                           yFract="0.63582914"
                           z3="5.66585"
                           zFract="0.24814934"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21576"
                           xFract="0.28633888"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.56767"
                           zFract="0.34828312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5136"
                           xFract="0.28621956"
                           y3="3.53911"
                           yFract="0.78907811"
                           z3="7.72716"
                           zFract="0.34828319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82382"
                           xFract="0.79075259"
                           y3="1.27705"
                           yFract="0.2847304"
                           z3="7.72446"
                           zFract="0.34815312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10435"
                           xFract="0.78815859"
                           y3="3.52946"
                           yFract="0.78692655"
                           z3="7.7896"
                           zFract="0.34376769"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39755"
                           xFract="0.43934756"
                           y3="1.95834"
                           yFract="0.43663046"
                           z3="9.93114"
                           zFract="0.45517487"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62882"
                           xFract="0.71286083"
                           y3="3.37967"
                           yFract="0.75352945"
                           z3="12.88169"
                           zFract="0.58547996"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25511"
                           xFract="0.82852438"
                           y3="3.42844"
                           yFract="0.76440318"
                           z3="12.49875"
                           zFract="0.56553588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <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="0.13731441"
                           y3="0.61019"
                           yFract="0.13604764"
                           z3="5.41231"
                           zFract="0.25110816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35729"
                           xFract="0.138941"
                           y3="2.85238"
                           yFract="0.63596515"
                           z3="5.50898"
                           zFract="0.24818037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64998"
                           xFract="0.63686194"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.50892"
                           zFract="0.24817689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93253"
                           xFract="0.6368064"
                           y3="2.85241"
                           yFract="0.63597184"
                           z3="5.66523"
                           zFract="0.24811656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21604"
                           xFract="0.28639301"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.56805"
                           zFract="0.34830023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5135"
                           xFract="0.28613137"
                           y3="3.53973"
                           yFract="0.78921634"
                           z3="7.72724"
                           zFract="0.34828622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82417"
                           xFract="0.79085135"
                           y3="1.27677"
                           yFract="0.28466797"
                           z3="7.72528"
                           zFract="0.34819124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10526"
                           xFract="0.78822123"
                           y3="3.53048"
                           yFract="0.78715397"
                           z3="7.78991"
                           zFract="0.34377797"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39735"
                           xFract="0.43926891"
                           y3="1.9587"
                           yFract="0.43671072"
                           z3="9.93077"
                           zFract="0.4551574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62729"
                           xFract="0.71260058"
                           y3="3.37935"
                           yFract="0.7534581"
                           z3="12.88285"
                           zFract="0.5855396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25356"
                           xFract="0.82826026"
                           y3="3.42812"
                           yFract="0.76433184"
                           z3="12.49974"
                           zFract="0.56558756"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <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="1.06097"
                           xFract="0.13733062"
                           y3="0.61034"
                           yFract="0.13608109"
                           z3="5.41236"
                           zFract="0.25110978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35738"
                           xFract="0.13896062"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.5091"
                           zFract="0.2481858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6499"
                           xFract="0.63686313"
                           y3="0.61919"
                           yFract="0.13805428"
                           z3="5.50913"
                           zFract="0.24818728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93272"
                           xFract="0.63682759"
                           y3="2.85255"
                           yFract="0.63600305"
                           z3="5.6651"
                           zFract="0.24810965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2161"
                           xFract="0.28640461"
                           y3="1.27885"
                           yFract="0.28513172"
                           z3="7.56814"
                           zFract="0.3483043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51347"
                           xFract="0.28611002"
                           y3="3.53987"
                           yFract="0.78924756"
                           z3="7.72726"
                           zFract="0.34828701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82425"
                           xFract="0.79087348"
                           y3="1.27671"
                           yFract="0.28465459"
                           z3="7.72546"
                           zFract="0.3481996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10546"
                           xFract="0.78823547"
                           y3="3.5307"
                           yFract="0.78720302"
                           z3="7.78998"
                           zFract="0.34378033"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39731"
                           xFract="0.4392523"
                           y3="1.95878"
                           yFract="0.43672856"
                           z3="9.93069"
                           zFract="0.45515361"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62695"
                           xFract="0.71254373"
                           y3="3.37927"
                           yFract="0.75344026"
                           z3="12.8831"
                           zFract="0.5855525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25321"
                           xFract="0.82820037"
                           y3="3.42805"
                           yFract="0.76431623"
                           z3="12.49997"
                           zFract="0.56559953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <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="1.0609"
                           xFract="0.13730043"
                           y3="0.61049"
                           yFract="0.13611453"
                           z3="5.41239"
                           zFract="0.25111115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35766"
                           xFract="0.13901586"
                           y3="2.85235"
                           yFract="0.63595846"
                           z3="5.50915"
                           zFract="0.24818737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65002"
                           xFract="0.63687078"
                           y3="0.61933"
                           yFract="0.13808549"
                           z3="5.50921"
                           zFract="0.24819047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.63683257"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.66513"
                           zFract="0.24811102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21617"
                           xFract="0.28641148"
                           y3="1.27891"
                           yFract="0.2851451"
                           z3="7.56832"
                           zFract="0.34831248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51369"
                           xFract="0.2861359"
                           y3="3.54002"
                           yFract="0.789281"
                           z3="7.72702"
                           zFract="0.34827481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82442"
                           xFract="0.7908797"
                           y3="1.27695"
                           yFract="0.2847081"
                           z3="7.72545"
                           zFract="0.34819823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.78827631"
                           y3="3.53075"
                           yFract="0.78721417"
                           z3="7.79019"
                           zFract="0.34378946"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39729"
                           xFract="0.43924288"
                           y3="1.95883"
                           yFract="0.43673971"
                           z3="9.93065"
                           zFract="0.4551517"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6258"
                           xFract="0.71233917"
                           y3="3.37911"
                           yFract="0.75340459"
                           z3="12.8839"
                           zFract="0.58559381"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25305"
                           xFract="0.82817833"
                           y3="3.42797"
                           yFract="0.76429839"
                           z3="12.50009"
                           zFract="0.56560578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <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="1.06093"
                           xFract="0.13731067"
                           y3="0.61045"
                           yFract="0.13610561"
                           z3="5.41238"
                           zFract="0.25111065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35758"
                           xFract="0.13900039"
                           y3="2.85235"
                           yFract="0.63595846"
                           z3="5.50914"
                           zFract="0.24818713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64999"
                           xFract="0.63686943"
                           y3="0.61929"
                           yFract="0.13807657"
                           z3="5.50919"
                           zFract="0.24818968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.63683146"
                           y3="2.85255"
                           yFract="0.63600305"
                           z3="5.66512"
                           zFract="0.24811053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21615"
                           xFract="0.28640872"
                           y3="1.2789"
                           yFract="0.28514287"
                           z3="7.56827"
                           zFract="0.3483102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51363"
                           xFract="0.28612874"
                           y3="3.53998"
                           yFract="0.78927208"
                           z3="7.72709"
                           zFract="0.34827835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82437"
                           xFract="0.7908778"
                           y3="1.27688"
                           yFract="0.28469249"
                           z3="7.72545"
                           zFract="0.3481985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10563"
                           xFract="0.78826389"
                           y3="3.53074"
                           yFract="0.78721194"
                           z3="7.79013"
                           zFract="0.34378685"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39729"
                           xFract="0.43924399"
                           y3="1.95882"
                           yFract="0.43673748"
                           z3="9.93066"
                           zFract="0.45515218"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62613"
                           xFract="0.71239742"
                           y3="3.37916"
                           yFract="0.75341574"
                           z3="12.88367"
                           zFract="0.58558193"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2531"
                           xFract="0.82818577"
                           y3="3.42799"
                           yFract="0.76430285"
                           z3="12.50005"
                           zFract="0.56560372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <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="0.13727887"
                           y3="0.61051"
                           yFract="0.13611899"
                           z3="5.41237"
                           zFract="0.25111046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35778"
                           xFract="0.13903795"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.50913"
                           zFract="0.24818606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63687761"
                           y3="0.61946"
                           yFract="0.13811448"
                           z3="5.50917"
                           zFract="0.24818805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93268"
                           xFract="0.63682652"
                           y3="2.85249"
                           yFract="0.63598967"
                           z3="5.66522"
                           zFract="0.24811552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21619"
                           xFract="0.28640979"
                           y3="1.27896"
                           yFract="0.28515625"
                           z3="7.5684"
                           zFract="0.34831611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51384"
                           xFract="0.28616045"
                           y3="3.54006"
                           yFract="0.78928992"
                           z3="7.72687"
                           zFract="0.34826724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82449"
                           xFract="0.79087213"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.72537"
                           zFract="0.34819394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10577"
                           xFract="0.78829651"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.79029"
                           zFract="0.34379407"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3973"
                           xFract="0.43924481"
                           y3="1.95883"
                           yFract="0.43673971"
                           z3="9.93066"
                           zFract="0.45515214"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.6257"
                           xFract="0.71232428"
                           y3="3.37907"
                           yFract="0.75339567"
                           z3="12.88402"
                           zFract="0.58559982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25261"
                           xFract="0.82810104"
                           y3="3.4279"
                           yFract="0.76428278"
                           z3="12.50037"
                           zFract="0.56562037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <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="1.06042"
                           xFract="0.13718542"
                           y3="0.61069"
                           yFract="0.13615912"
                           z3="5.41235"
                           zFract="0.25111031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35837"
                           xFract="0.13914979"
                           y3="2.85238"
                           yFract="0.63596515"
                           z3="5.50913"
                           zFract="0.24818433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65055"
                           xFract="0.63689995"
                           y3="0.61999"
                           yFract="0.13823264"
                           z3="5.50912"
                           zFract="0.24818359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93251"
                           xFract="0.63681253"
                           y3="2.85232"
                           yFract="0.63595177"
                           z3="5.6655"
                           zFract="0.2481295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21633"
                           xFract="0.28641576"
                           y3="1.27915"
                           yFract="0.28519861"
                           z3="7.5688"
                           zFract="0.34833425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51446"
                           xFract="0.28625477"
                           y3="3.54029"
                           yFract="0.7893412"
                           z3="7.72623"
                           zFract="0.34823489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82486"
                           xFract="0.79085592"
                           y3="1.27793"
                           yFract="0.2849266"
                           z3="7.72514"
                           zFract="0.34818071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10618"
                           xFract="0.78839243"
                           y3="3.53054"
                           yFract="0.78716734"
                           z3="7.79077"
                           zFract="0.34381577"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3973"
                           xFract="0.43924037"
                           y3="1.95887"
                           yFract="0.43674863"
                           z3="9.93065"
                           zFract="0.4551516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62439"
                           xFract="0.71209878"
                           y3="3.37882"
                           yFract="0.75333993"
                           z3="12.88505"
                           zFract="0.58565258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25114"
                           xFract="0.82784683"
                           y3="3.42763"
                           yFract="0.76422258"
                           z3="12.50133"
                           zFract="0.56567033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <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="1.05967"
                           xFract="0.13699821"
                           y3="0.61107"
                           yFract="0.13624385"
                           z3="5.41229"
                           zFract="0.25110901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35955"
                           xFract="0.13937459"
                           y3="2.85241"
                           yFract="0.63597184"
                           z3="5.50912"
                           zFract="0.2481804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6514"
                           xFract="0.63694655"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.50902"
                           zFract="0.24817466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93218"
                           xFract="0.6367865"
                           y3="2.85198"
                           yFract="0.63587596"
                           z3="5.66606"
                           zFract="0.24815742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2166"
                           xFract="0.28642575"
                           y3="1.27953"
                           yFract="0.28528334"
                           z3="7.56959"
                           zFract="0.34837009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51569"
                           xFract="0.28644148"
                           y3="3.54075"
                           yFract="0.78944376"
                           z3="7.72495"
                           zFract="0.34817022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82559"
                           xFract="0.79082379"
                           y3="1.27949"
                           yFract="0.28527442"
                           z3="7.72467"
                           zFract="0.34815384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1070"
                           xFract="0.78858428"
                           y3="3.53024"
                           yFract="0.78710046"
                           z3="7.79174"
                           zFract="0.34385964"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39731"
                           xFract="0.4392323"
                           y3="1.95896"
                           yFract="0.43676869"
                           z3="9.93063"
                           zFract="0.45515048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62176"
                           xFract="0.71164808"
                           y3="3.3783"
                           yFract="0.75322399"
                           z3="12.8871"
                           zFract="0.5857577"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2482"
                           xFract="0.8273373"
                           y3="3.4271"
                           yFract="0.76410442"
                           z3="12.50326"
                           zFract="0.5657707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05996"
                           xFract="0.13706983"
                           y3="0.61093"
                           yFract="0.13621263"
                           z3="5.41231"
                           zFract="0.25110935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3591"
                           xFract="0.1392887"
                           y3="2.8524"
                           yFract="0.63596961"
                           z3="5.50912"
                           zFract="0.24818172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65108"
                           xFract="0.63692911"
                           y3="0.62065"
                           yFract="0.1383798"
                           z3="5.50906"
                           zFract="0.24817813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93231"
                           xFract="0.63679719"
                           y3="2.85211"
                           yFract="0.63590495"
                           z3="5.66584"
                           zFract="0.24814646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2165"
                           xFract="0.28642197"
                           y3="1.27939"
                           yFract="0.28525212"
                           z3="7.56929"
                           zFract="0.34835646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51522"
                           xFract="0.28637061"
                           y3="3.54057"
                           yFract="0.78940363"
                           z3="7.72544"
                           zFract="0.34819498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82531"
                           xFract="0.7908363"
                           y3="1.27889"
                           yFract="0.28514064"
                           z3="7.72485"
                           zFract="0.34816414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10668"
                           xFract="0.7885102"
                           y3="3.53035"
                           yFract="0.78712498"
                           z3="7.79137"
                           zFract="0.34384293"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39731"
                           xFract="0.43923675"
                           y3="1.95892"
                           yFract="0.43675977"
                           z3="9.93064"
                           zFract="0.45515102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62277"
                           xFract="0.71182113"
                           y3="3.3785"
                           yFract="0.75326859"
                           z3="12.88632"
                           zFract="0.58571767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24932"
                           xFract="0.82753162"
                           y3="3.4273"
                           yFract="0.76414901"
                           z3="12.50252"
                           zFract="0.56573224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <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="1.06008"
                           xFract="0.13707748"
                           y3="0.61107"
                           yFract="0.13624385"
                           z3="5.41218"
                           zFract="0.25110264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35896"
                           xFract="0.13925275"
                           y3="2.85248"
                           yFract="0.63598744"
                           z3="5.50909"
                           zFract="0.24818057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65107"
                           xFract="0.63694273"
                           y3="0.62051"
                           yFract="0.13834858"
                           z3="5.50901"
                           zFract="0.24817604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93261"
                           xFract="0.63682631"
                           y3="2.85237"
                           yFract="0.63596292"
                           z3="5.66594"
                           zFract="0.24814987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21672"
                           xFract="0.28646228"
                           y3="1.27941"
                           yFract="0.28525658"
                           z3="7.56935"
                           zFract="0.34835862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.28642104"
                           y3="3.54076"
                           yFract="0.78944599"
                           z3="7.7253"
                           zFract="0.34818699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82537"
                           xFract="0.79081791"
                           y3="1.27916"
                           yFract="0.28520084"
                           z3="7.72476"
                           zFract="0.34815927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10701"
                           xFract="0.78855068"
                           y3="3.53056"
                           yFract="0.7871718"
                           z3="7.79145"
                           zFract="0.3438454"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39732"
                           xFract="0.43923757"
                           y3="1.95893"
                           yFract="0.436762"
                           z3="9.93065"
                           zFract="0.45515144"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62207"
                           xFract="0.71170357"
                           y3="3.37834"
                           yFract="0.75323291"
                           z3="12.88692"
                           zFract="0.58574825"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24796"
                           xFract="0.82729202"
                           y3="3.42709"
                           yFract="0.76410219"
                           z3="12.50341"
                           zFract="0.56577848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <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="1.06014"
                           xFract="0.13708019"
                           y3="0.61115"
                           yFract="0.13626168"
                           z3="5.4121"
                           zFract="0.25109856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35888"
                           xFract="0.13923284"
                           y3="2.85252"
                           yFract="0.63599636"
                           z3="5.50907"
                           zFract="0.24817979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65106"
                           xFract="0.63694968"
                           y3="0.62043"
                           yFract="0.13833075"
                           z3="5.50899"
                           zFract="0.24817526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93279"
                           xFract="0.63684334"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.6660"
                           zFract="0.24815191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21685"
                           xFract="0.28648519"
                           y3="1.27943"
                           yFract="0.28526104"
                           z3="7.56939"
                           zFract="0.3483601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5158"
                           xFract="0.28644831"
                           y3="3.54088"
                           yFract="0.78947275"
                           z3="7.72522"
                           zFract="0.34818242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8254"
                           xFract="0.79080594"
                           y3="1.27932"
                           yFract="0.28523652"
                           z3="7.72471"
                           zFract="0.34815656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1072"
                           xFract="0.78857297"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.7915"
                           zFract="0.34384699"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39733"
                           xFract="0.43923839"
                           y3="1.95894"
                           yFract="0.43676423"
                           z3="9.93066"
                           zFract="0.45515187"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62167"
                           xFract="0.71163624"
                           y3="3.37825"
                           yFract="0.75321285"
                           z3="12.88726"
                           zFract="0.58576558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24717"
                           xFract="0.82715372"
                           y3="3.42696"
                           yFract="0.7640732"
                           z3="12.50392"
                           zFract="0.56580502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <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="0.13708817"
                           y3="0.6112"
                           yFract="0.13627283"
                           z3="5.41205"
                           zFract="0.25109592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35881"
                           xFract="0.13921598"
                           y3="2.85255"
                           yFract="0.63600305"
                           z3="5.50905"
                           zFract="0.248179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65104"
                           xFract="0.63695359"
                           y3="0.62036"
                           yFract="0.13831514"
                           z3="5.50898"
                           zFract="0.24817496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9329"
                           xFract="0.6368535"
                           y3="2.85263"
                           yFract="0.63602089"
                           z3="5.66602"
                           zFract="0.24815237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21693"
                           xFract="0.28649955"
                           y3="1.27944"
                           yFract="0.28526327"
                           z3="7.56939"
                           zFract="0.34835985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51591"
                           xFract="0.28646291"
                           y3="3.54094"
                           yFract="0.78948612"
                           z3="7.72519"
                           zFract="0.34818058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82542"
                           xFract="0.79080203"
                           y3="1.27939"
                           yFract="0.28525212"
                           z3="7.72468"
                           zFract="0.34815497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10731"
                           xFract="0.78858535"
                           y3="3.53077"
                           yFract="0.78721863"
                           z3="7.79151"
                           zFract="0.34384701"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39734"
                           xFract="0.43924033"
                           y3="1.95894"
                           yFract="0.43676423"
                           z3="9.93066"
                           zFract="0.45515184"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62132"
                           xFract="0.71157523"
                           y3="3.37819"
                           yFract="0.75319947"
                           z3="12.88754"
                           zFract="0.5857799"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24685"
                           xFract="0.82709852"
                           y3="3.4269"
                           yFract="0.76405982"
                           z3="12.50414"
                           zFract="0.56581642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <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="1.06039"
                           xFract="0.13710854"
                           y3="0.61133"
                           yFract="0.13630182"
                           z3="5.41191"
                           zFract="0.25108858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35861"
                           xFract="0.13916843"
                           y3="2.85263"
                           yFract="0.63602089"
                           z3="5.50901"
                           zFract="0.24817756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65098"
                           xFract="0.63696309"
                           y3="0.62017"
                           yFract="0.13827278"
                           z3="5.50894"
                           zFract="0.24817357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93325"
                           xFract="0.63688563"
                           y3="2.85295"
                           yFract="0.63609223"
                           z3="5.66608"
                           zFract="0.24815366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21717"
                           xFract="0.28654373"
                           y3="1.27946"
                           yFract="0.28526773"
                           z3="7.56939"
                           zFract="0.34835913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51623"
                           xFract="0.28650478"
                           y3="3.54112"
                           yFract="0.78952626"
                           z3="7.72512"
                           zFract="0.34817606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82546"
                           xFract="0.79078755"
                           y3="1.27959"
                           yFract="0.28529671"
                           z3="7.72462"
                           zFract="0.34815169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10763"
                           xFract="0.78861834"
                           y3="3.53103"
                           yFract="0.78727659"
                           z3="7.79154"
                           zFract="0.34384707"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39736"
                           xFract="0.43924308"
                           y3="1.95895"
                           yFract="0.43676646"
                           z3="9.93068"
                           zFract="0.45515271"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.62027"
                           xFract="0.71139334"
                           y3="3.3780"
                           yFract="0.75315711"
                           z3="12.88835"
                           zFract="0.58582143"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24588"
                           xFract="0.82693098"
                           y3="3.42672"
                           yFract="0.76401969"
                           z3="12.50478"
                           zFract="0.56584969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <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="1.06076"
                           xFract="0.13715008"
                           y3="0.6116"
                           yFract="0.13636201"
                           z3="5.41164"
                           zFract="0.25107433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3582"
                           xFract="0.1390725"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.50893"
                           zFract="0.24817472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65087"
                           xFract="0.63698514"
                           y3="0.61978"
                           yFract="0.13818582"
                           z3="5.50887"
                           zFract="0.24817123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93394"
                           xFract="0.63695017"
                           y3="2.85357"
                           yFract="0.63623047"
                           z3="5.6662"
                           zFract="0.24815629"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21764"
                           xFract="0.28663015"
                           y3="1.2795"
                           yFract="0.28527665"
                           z3="7.56941"
                           zFract="0.34835865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51686"
                           xFract="0.28658549"
                           y3="3.54149"
                           yFract="0.78960875"
                           z3="7.72499"
                           zFract="0.34816749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82554"
                           xFract="0.79075971"
                           y3="1.27998"
                           yFract="0.28538367"
                           z3="7.72448"
                           zFract="0.34814421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10827"
                           xFract="0.78868543"
                           y3="3.53154"
                           yFract="0.7873903"
                           z3="7.79159"
                           zFract="0.34384673"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39739"
                           xFract="0.43924666"
                           y3="1.95897"
                           yFract="0.43677092"
                           z3="9.9307"
                           zFract="0.45515353"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.61816"
                           xFract="0.7110254"
                           y3="3.37764"
                           yFract="0.75307684"
                           z3="12.88999"
                           zFract="0.58590545"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24395"
                           xFract="0.82659784"
                           y3="3.42636"
                           yFract="0.76393943"
                           z3="12.50606"
                           zFract="0.56591621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <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="1.0615"
                           xFract="0.13723317"
                           y3="0.61214"
                           yFract="0.13648241"
                           z3="5.41108"
                           zFract="0.25104489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35737"
                           xFract="0.13887761"
                           y3="2.85309"
                           yFract="0.63612345"
                           z3="5.50877"
                           zFract="0.24816905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65063"
                           xFract="0.63702536"
                           y3="0.6190"
                           yFract="0.13801191"
                           z3="5.50872"
                           zFract="0.24816616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93533"
                           xFract="0.63707896"
                           y3="2.85483"
                           yFract="0.6365114"
                           z3="5.66645"
                           zFract="0.24816196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21859"
                           xFract="0.28680604"
                           y3="1.27957"
                           yFract="0.28529226"
                           z3="7.56943"
                           zFract="0.34835673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51814"
                           xFract="0.28675076"
                           y3="3.54223"
                           yFract="0.78977374"
                           z3="7.72471"
                           zFract="0.34814936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82571"
                           xFract="0.79070483"
                           y3="1.28077"
                           yFract="0.28555981"
                           z3="7.72421"
                           zFract="0.34812967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10955"
                           xFract="0.78881961"
                           y3="3.53256"
                           yFract="0.78761772"
                           z3="7.7917"
                           zFract="0.34384652"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39746"
                           xFract="0.43925464"
                           y3="1.95902"
                           yFract="0.43678207"
                           z3="9.93076"
                           zFract="0.45515608"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.61395"
                           xFract="0.71029256"
                           y3="3.37691"
                           yFract="0.75291408"
                           z3="12.89326"
                           zFract="0.586073"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24008"
                           xFract="0.82592851"
                           y3="3.42565"
                           yFract="0.76378113"
                           z3="12.50862"
                           zFract="0.56604927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <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="1.06133"
                           xFract="0.13721363"
                           y3="0.61202"
                           yFract="0.13645566"
                           z3="5.41121"
                           zFract="0.25105171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35757"
                           xFract="0.13892405"
                           y3="2.85302"
                           yFract="0.63610784"
                           z3="5.50881"
                           zFract="0.24817048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65069"
                           xFract="0.63701697"
                           y3="0.61918"
                           yFract="0.13805205"
                           z3="5.50876"
                           zFract="0.24816757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9350"
                           xFract="0.63704848"
                           y3="2.85453"
                           yFract="0.63644451"
                           z3="5.66639"
                           zFract="0.24816059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21837"
                           xFract="0.28676461"
                           y3="1.27956"
                           yFract="0.28529003"
                           z3="7.56943"
                           zFract="0.34835738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51784"
                           xFract="0.28671276"
                           y3="3.54205"
                           yFract="0.78973361"
                           z3="7.72478"
                           zFract="0.34815383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82567"
                           xFract="0.79071709"
                           y3="1.28059"
                           yFract="0.28551967"
                           z3="7.72427"
                           zFract="0.34813291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10925"
                           xFract="0.78878937"
                           y3="3.53231"
                           yFract="0.78756198"
                           z3="7.79168"
                           zFract="0.34384686"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39744"
                           xFract="0.43925188"
                           y3="1.95901"
                           yFract="0.43677984"
                           z3="9.93075"
                           zFract="0.45515568"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.61495"
                           xFract="0.71046701"
                           y3="3.37708"
                           yFract="0.75295198"
                           z3="12.89248"
                           zFract="0.58603305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2410"
                           xFract="0.82608749"
                           y3="3.42582"
                           yFract="0.76381903"
                           z3="12.50801"
                           zFract="0.56601757"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <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="1.06141"
                           xFract="0.13722021"
                           y3="0.6121"
                           yFract="0.13647349"
                           z3="5.41116"
                           zFract="0.25104899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35765"
                           xFract="0.13893396"
                           y3="2.85307"
                           yFract="0.63611899"
                           z3="5.5088"
                           zFract="0.24816969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65074"
                           xFract="0.6370122"
                           y3="0.61931"
                           yFract="0.13808103"
                           z3="5.50873"
                           zFract="0.24816579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93509"
                           xFract="0.63705588"
                           y3="2.85462"
                           yFract="0.63646458"
                           z3="5.66632"
                           zFract="0.24815688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21853"
                           xFract="0.28678333"
                           y3="1.27967"
                           yFract="0.28531455"
                           z3="7.56932"
                           zFract="0.34835155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51803"
                           xFract="0.28673283"
                           y3="3.5422"
                           yFract="0.78976705"
                           z3="7.72478"
                           zFract="0.34815303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82583"
                           xFract="0.79073803"
                           y3="1.28068"
                           yFract="0.28553974"
                           z3="7.7242"
                           zFract="0.348129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10957"
                           xFract="0.78882458"
                           y3="3.53255"
                           yFract="0.78761549"
                           z3="7.79175"
                           zFract="0.34384884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39745"
                           xFract="0.4392516"
                           y3="1.95903"
                           yFract="0.4367843"
                           z3="9.93075"
                           zFract="0.45515562"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.61398"
                           xFract="0.71029947"
                           y3="3.3769"
                           yFract="0.75291185"
                           z3="12.89325"
                           zFract="0.58607245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23996"
                           xFract="0.82590753"
                           y3="3.42563"
                           yFract="0.76377667"
                           z3="12.50868"
                           zFract="0.56605248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <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="1.06164"
                           xFract="0.13723691"
                           y3="0.61235"
                           yFract="0.13652923"
                           z3="5.4110"
                           zFract="0.25104037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.13896481"
                           y3="2.85321"
                           yFract="0.6361502"
                           z3="5.50876"
                           zFract="0.24816688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65089"
                           xFract="0.63700011"
                           y3="0.61968"
                           yFract="0.13816353"
                           z3="5.50867"
                           zFract="0.24816191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93535"
                           xFract="0.63707616"
                           y3="2.85489"
                           yFract="0.63652478"
                           z3="5.66611"
                           zFract="0.24814577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21904"
                           xFract="0.28684195"
                           y3="1.28003"
                           yFract="0.28539482"
                           z3="7.5690"
                           zFract="0.34833439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51859"
                           xFract="0.28679223"
                           y3="3.54264"
                           yFract="0.78986515"
                           z3="7.72479"
                           zFract="0.34815115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82629"
                           xFract="0.79079586"
                           y3="1.28096"
                           yFract="0.28560217"
                           z3="7.7240"
                           zFract="0.34811777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11053"
                           xFract="0.78893355"
                           y3="3.53324"
                           yFract="0.78776934"
                           z3="7.79199"
                           zFract="0.34385623"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39749"
                           xFract="0.43925044"
                           y3="1.95911"
                           yFract="0.43680214"
                           z3="9.93077"
                           zFract="0.45515631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.61104"
                           xFract="0.70978994"
                           y3="3.37637"
                           yFract="0.75279368"
                           z3="12.89556"
                           zFract="0.58619074"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23686"
                           xFract="0.82537152"
                           y3="3.42506"
                           yFract="0.76364958"
                           z3="12.5107"
                           zFract="0.56615762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <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="1.06212"
                           xFract="0.13727418"
                           y3="0.61285"
                           yFract="0.13664071"
                           z3="5.41068"
                           zFract="0.25102306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35836"
                           xFract="0.13902347"
                           y3="2.8535"
                           yFract="0.63621486"
                           z3="5.50867"
                           zFract="0.2481608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6512"
                           xFract="0.63697785"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.50853"
                           zFract="0.24815318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93587"
                           xFract="0.63711783"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.66569"
                           zFract="0.24812358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22004"
                           xFract="0.28695642"
                           y3="1.28074"
                           yFract="0.28555312"
                           z3="7.56836"
                           zFract="0.34830014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51973"
                           xFract="0.28691489"
                           y3="3.54352"
                           yFract="0.79006136"
                           z3="7.72481"
                           zFract="0.34814734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82723"
                           xFract="0.79091429"
                           y3="1.28153"
                           yFract="0.28572926"
                           z3="7.7236"
                           zFract="0.34809525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11245"
                           xFract="0.78915147"
                           y3="3.53462"
                           yFract="0.78807702"
                           z3="7.79246"
                           zFract="0.34387054"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39755"
                           xFract="0.43924316"
                           y3="1.95928"
                           yFract="0.43684004"
                           z3="9.93081"
                           zFract="0.45515774"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.60518"
                           xFract="0.70877698"
                           y3="3.37529"
                           yFract="0.75255289"
                           z3="12.90019"
                           zFract="0.58642775"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23066"
                           xFract="0.82429727"
                           y3="3.42394"
                           yFract="0.76339986"
                           z3="12.51474"
                           zFract="0.56636786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <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="1.06307"
                           xFract="0.13734678"
                           y3="0.61385"
                           yFract="0.13686367"
                           z3="5.41003"
                           zFract="0.250988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35932"
                           xFract="0.13914576"
                           y3="2.85407"
                           yFract="0.63634195"
                           z3="5.50851"
                           zFract="0.24814953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65182"
                           xFract="0.63693446"
                           y3="0.62189"
                           yFract="0.13865627"
                           z3="5.50826"
                           zFract="0.24813621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93691"
                           xFract="0.63719894"
                           y3="2.8565"
                           yFract="0.63688374"
                           z3="5.66484"
                           zFract="0.2480787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22205"
                           xFract="0.28718619"
                           y3="1.28217"
                           yFract="0.28587195"
                           z3="7.56707"
                           zFract="0.34823113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52201"
                           xFract="0.28716021"
                           y3="3.54528"
                           yFract="0.79045377"
                           z3="7.72486"
                           zFract="0.34814017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82909"
                           xFract="0.79114838"
                           y3="1.28266"
                           yFract="0.2859812"
                           z3="7.7228"
                           zFract="0.34805028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11628"
                           xFract="0.78958317"
                           y3="3.5374"
                           yFract="0.78869685"
                           z3="7.7934"
                           zFract="0.34389917"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39768"
                           xFract="0.43923276"
                           y3="1.9596"
                           yFract="0.43691139"
                           z3="9.93089"
                           zFract="0.4551606"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.59345"
                           xFract="0.70674802"
                           y3="3.37314"
                           yFract="0.75207352"
                           z3="12.90944"
                           zFract="0.58690133"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21826"
                           xFract="0.82215099"
                           y3="3.42168"
                           yFract="0.76289598"
                           z3="12.52282"
                           zFract="0.56678839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <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="1.0630"
                           xFract="0.13732881"
                           y3="0.61389"
                           yFract="0.13687259"
                           z3="5.41007"
                           zFract="0.25099002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36012"
                           xFract="0.13924822"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.50854"
                           zFract="0.24814785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65243"
                           xFract="0.63698242"
                           y3="0.62252"
                           yFract="0.13879673"
                           z3="5.50813"
                           zFract="0.24812727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93689"
                           xFract="0.6371873"
                           y3="2.85657"
                           yFract="0.63689935"
                           z3="5.66509"
                           zFract="0.24809043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22252"
                           xFract="0.28718377"
                           y3="1.28301"
                           yFract="0.28605924"
                           z3="7.56688"
                           zFract="0.34821942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52273"
                           xFract="0.28728719"
                           y3="3.54539"
                           yFract="0.79047829"
                           z3="7.72506"
                           zFract="0.34814734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83004"
                           xFract="0.79123764"
                           y3="1.28351"
                           yFract="0.28617072"
                           z3="7.72277"
                           zFract="0.3480447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11635"
                           xFract="0.78960559"
                           y3="3.53732"
                           yFract="0.78867901"
                           z3="7.79345"
                           zFract="0.34390146"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39774"
                           xFract="0.43922437"
                           y3="1.95978"
                           yFract="0.43695152"
                           z3="9.93058"
                           zFract="0.45514551"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.59016"
                           xFract="0.70618082"
                           y3="3.37252"
                           yFract="0.75193529"
                           z3="12.91204"
                           zFract="0.58703444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21436"
                           xFract="0.82147364"
                           y3="3.42099"
                           yFract="0.76274213"
                           z3="12.52531"
                           zFract="0.5669182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <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="1.06281"
                           xFract="0.13728208"
                           y3="0.61398"
                           yFract="0.13689266"
                           z3="5.41018"
                           zFract="0.25099561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36219"
                           xFract="0.13951181"
                           y3="2.85577"
                           yFract="0.63672098"
                           z3="5.50862"
                           zFract="0.2481436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65403"
                           xFract="0.63711182"
                           y3="0.62414"
                           yFract="0.13915793"
                           z3="5.5078"
                           zFract="0.24810438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93685"
                           xFract="0.63715958"
                           y3="2.85675"
                           yFract="0.63693948"
                           z3="5.66575"
                           zFract="0.24812136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22376"
                           xFract="0.2871836"
                           y3="1.28517"
                           yFract="0.28654083"
                           z3="7.56637"
                           zFract="0.34818818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52459"
                           xFract="0.28761568"
                           y3="3.54567"
                           yFract="0.79054072"
                           z3="7.72558"
                           zFract="0.34816603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8325"
                           xFract="0.79146889"
                           y3="1.28571"
                           yFract="0.28666123"
                           z3="7.72267"
                           zFract="0.34802921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11652"
                           xFract="0.78966178"
                           y3="3.53711"
                           yFract="0.78863219"
                           z3="7.79358"
                           zFract="0.34390745"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39789"
                           xFract="0.43920228"
                           y3="1.96024"
                           yFract="0.43705408"
                           z3="9.92977"
                           zFract="0.45510612"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.58164"
                           xFract="0.70471136"
                           y3="3.37092"
                           yFract="0.75157855"
                           z3="12.91878"
                           zFract="0.58737949"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20428"
                           xFract="0.81972368"
                           y3="3.4192"
                           yFract="0.76234304"
                           z3="12.53175"
                           zFract="0.56725391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <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="0.13728179"
                           y3="0.6140"
                           yFract="0.13689712"
                           z3="5.41023"
                           zFract="0.2509979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36248"
                           xFract="0.13954566"
                           y3="2.85597"
                           yFract="0.63676557"
                           z3="5.50864"
                           zFract="0.24814337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65426"
                           xFract="0.63713297"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.50776"
                           zFract="0.24810148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93689"
                           xFract="0.63716176"
                           y3="2.8568"
                           yFract="0.63695063"
                           z3="5.66587"
                           zFract="0.24812682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22397"
                           xFract="0.28718644"
                           y3="1.28551"
                           yFract="0.28661663"
                           z3="7.56629"
                           zFract="0.34818324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52485"
                           xFract="0.28765817"
                           y3="3.54574"
                           yFract="0.79055633"
                           z3="7.72567"
                           zFract="0.3481694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83289"
                           xFract="0.79150875"
                           y3="1.28603"
                           yFract="0.28673257"
                           z3="7.7227"
                           zFract="0.34802897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1165"
                           xFract="0.78966235"
                           y3="3.53707"
                           yFract="0.78862327"
                           z3="7.79356"
                           zFract="0.34390663"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39791"
                           xFract="0.43919726"
                           y3="1.96032"
                           yFract="0.43707192"
                           z3="9.92965"
                           zFract="0.45510027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.58003"
                           xFract="0.7044312"
                           y3="3.37064"
                           yFract="0.75151612"
                           z3="12.92001"
                           zFract="0.5874426"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2029"
                           xFract="0.81948688"
                           y3="3.41893"
                           yFract="0.76228284"
                           z3="12.53263"
                           zFract="0.56729984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <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="1.06283"
                           xFract="0.13727595"
                           y3="0.61407"
                           yFract="0.13691272"
                           z3="5.41035"
                           zFract="0.25100341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36336"
                           xFract="0.13964804"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.50868"
                           zFract="0.2481417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65495"
                           xFract="0.6371975"
                           y3="0.62497"
                           yFract="0.13934298"
                           z3="5.50766"
                           zFract="0.24809374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93699"
                           xFract="0.63716443"
                           y3="2.85695"
                           yFract="0.63698407"
                           z3="5.66623"
                           zFract="0.24814326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2246"
                           xFract="0.28719717"
                           y3="1.28651"
                           yFract="0.28683959"
                           z3="7.56604"
                           zFract="0.34816796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52563"
                           xFract="0.28778676"
                           y3="3.54594"
                           yFract="0.79060092"
                           z3="7.72595"
                           zFract="0.34818002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83408"
                           xFract="0.79163441"
                           y3="1.28697"
                           yFract="0.28694216"
                           z3="7.72277"
                           zFract="0.34802726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11643"
                           xFract="0.78965882"
                           y3="3.53698"
                           yFract="0.7886032"
                           z3="7.7935"
                           zFract="0.34390415"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39798"
                           xFract="0.43918525"
                           y3="1.96055"
                           yFract="0.4371232"
                           z3="9.92927"
                           zFract="0.45508177"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.57518"
                           xFract="0.70358573"
                           y3="3.36981"
                           yFract="0.75133107"
                           z3="12.92371"
                           zFract="0.58763243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19877"
                           xFract="0.81877839"
                           y3="3.41812"
                           yFract="0.76210224"
                           z3="12.53527"
                           zFract="0.56743758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <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="1.06293"
                           xFract="0.13729084"
                           y3="0.61411"
                           yFract="0.13692164"
                           z3="5.41039"
                           zFract="0.25100494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3633"
                           xFract="0.13963422"
                           y3="2.8566"
                           yFract="0.63690604"
                           z3="5.50867"
                           zFract="0.24814137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65493"
                           xFract="0.63720252"
                           y3="0.62489"
                           yFract="0.13932515"
                           z3="5.50769"
                           zFract="0.24809535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9371"
                           xFract="0.63717903"
                           y3="2.85701"
                           yFract="0.63699745"
                           z3="5.66624"
                           zFract="0.24814331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22466"
                           xFract="0.28720988"
                           y3="1.2865"
                           yFract="0.28683736"
                           z3="7.56604"
                           zFract="0.34816781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5256"
                           xFract="0.28777207"
                           y3="3.54602"
                           yFract="0.79061876"
                           z3="7.72596"
                           zFract="0.34818044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83411"
                           xFract="0.79164687"
                           y3="1.28691"
                           yFract="0.28692878"
                           z3="7.72284"
                           zFract="0.34803058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1164"
                           xFract="0.78964635"
                           y3="3.53704"
                           yFract="0.78861658"
                           z3="7.79343"
                           zFract="0.34390084"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39798"
                           xFract="0.43918414"
                           y3="1.96056"
                           yFract="0.43712543"
                           z3="9.9293"
                           zFract="0.45508316"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.57488"
                           xFract="0.7035344"
                           y3="3.36975"
                           yFract="0.75131769"
                           z3="12.92394"
                           zFract="0.58764424"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19849"
                           xFract="0.81872981"
                           y3="3.41807"
                           yFract="0.76209109"
                           z3="12.53544"
                           zFract="0.56744649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <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="1.06324"
                           xFract="0.13733744"
                           y3="0.61423"
                           yFract="0.1369484"
                           z3="5.41052"
                           zFract="0.25100998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36312"
                           xFract="0.13959165"
                           y3="2.85667"
                           yFract="0.63692164"
                           z3="5.50864"
                           zFract="0.24814035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65485"
                           xFract="0.63721149"
                           y3="0.62467"
                           yFract="0.1392761"
                           z3="5.50779"
                           zFract="0.24810066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93743"
                           xFract="0.63722284"
                           y3="2.85719"
                           yFract="0.63703758"
                           z3="5.66628"
                           zFract="0.24814395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22483"
                           xFract="0.28724386"
                           y3="1.28649"
                           yFract="0.28683513"
                           z3="7.56604"
                           zFract="0.34816733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5255"
                           xFract="0.28772497"
                           y3="3.54627"
                           yFract="0.7906745"
                           z3="7.72601"
                           zFract="0.34818267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83422"
                           xFract="0.79168813"
                           y3="1.28673"
                           yFract="0.28688865"
                           z3="7.72306"
                           zFract="0.34804093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1163"
                           xFract="0.7896037"
                           y3="3.53725"
                           yFract="0.7886634"
                           z3="7.79321"
                           zFract="0.3438904"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39799"
                           xFract="0.43918163"
                           y3="1.9606"
                           yFract="0.43713435"
                           z3="9.92938"
                           zFract="0.45508684"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.57397"
                           xFract="0.70337624"
                           y3="3.36959"
                           yFract="0.75128202"
                           z3="12.92463"
                           zFract="0.58767967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19765"
                           xFract="0.81858518"
                           y3="3.41791"
                           yFract="0.76205542"
                           z3="12.53594"
                           zFract="0.56747276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <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="1.06386"
                           xFract="0.13743065"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.41077"
                           zFract="0.25101958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36276"
                           xFract="0.1395065"
                           y3="2.85681"
                           yFract="0.63695286"
                           z3="5.50858"
                           zFract="0.24813833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65469"
                           xFract="0.63723165"
                           y3="0.62421"
                           yFract="0.13917353"
                           z3="5.50798"
                           zFract="0.24811085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93808"
                           xFract="0.63730741"
                           y3="2.85756"
                           yFract="0.63712008"
                           z3="5.66635"
                           zFract="0.24814475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22517"
                           xFract="0.28731292"
                           y3="1.28646"
                           yFract="0.28682845"
                           z3="7.56603"
                           zFract="0.34816593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52529"
                           xFract="0.28763107"
                           y3="3.54675"
                           yFract="0.79078152"
                           z3="7.7261"
                           zFract="0.34818672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83444"
                           xFract="0.79177176"
                           y3="1.28636"
                           yFract="0.28680615"
                           z3="7.72349"
                           zFract="0.34806119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1161"
                           xFract="0.78952061"
                           y3="3.53765"
                           yFract="0.78875259"
                           z3="7.79278"
                           zFract="0.34387004"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39799"
                           xFract="0.43917496"
                           y3="1.96066"
                           yFract="0.43714772"
                           z3="9.92955"
                           zFract="0.45509476"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.57215"
                           xFract="0.70305992"
                           y3="3.36927"
                           yFract="0.75121067"
                           z3="12.9260"
                           zFract="0.58775005"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19598"
                           xFract="0.81829897"
                           y3="3.41758"
                           yFract="0.76198184"
                           z3="12.53693"
                           zFract="0.5675248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <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="1.0651"
                           xFract="0.13761596"
                           y3="0.61496"
                           yFract="0.13711116"
                           z3="5.41128"
                           zFract="0.25103923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36204"
                           xFract="0.13933621"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.50846"
                           zFract="0.24813428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65437"
                           xFract="0.63726974"
                           y3="0.62331"
                           yFract="0.13897287"
                           z3="5.50836"
                           zFract="0.24813119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93939"
                           xFract="0.63747849"
                           y3="2.8583"
                           yFract="0.63728507"
                           z3="5.6665"
                           zFract="0.24814681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22585"
                           xFract="0.28745105"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.56602"
                           zFract="0.3481636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52488"
                           xFract="0.28744407"
                           y3="3.54772"
                           yFract="0.79099779"
                           z3="7.72629"
                           zFract="0.34819524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83487"
                           xFract="0.79193485"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.72434"
                           zFract="0.34810123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11571"
                           xFract="0.78935525"
                           y3="3.53846"
                           yFract="0.78893318"
                           z3="7.79192"
                           zFract="0.34382926"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39801"
                           xFract="0.4391655"
                           y3="1.96078"
                           yFract="0.43717448"
                           z3="9.92989"
                           zFract="0.45511053"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56852"
                           xFract="0.70242921"
                           y3="3.36863"
                           yFract="0.75106798"
                           z3="12.92875"
                           zFract="0.58789125"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19264"
                           xFract="0.81772433"
                           y3="3.41694"
                           yFract="0.76183915"
                           z3="12.53893"
                           zFract="0.56762981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <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="1.06462"
                           xFract="0.13754426"
                           y3="0.61477"
                           yFract="0.1370688"
                           z3="5.41108"
                           zFract="0.2510315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36232"
                           xFract="0.13940256"
                           y3="2.85698"
                           yFract="0.63699076"
                           z3="5.50851"
                           zFract="0.24813602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6545"
                           xFract="0.63725489"
                           y3="0.62367"
                           yFract="0.13905314"
                           z3="5.50821"
                           zFract="0.24812314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93888"
                           xFract="0.6374121"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.66644"
                           zFract="0.24814594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22559"
                           xFract="0.28739856"
                           y3="1.28642"
                           yFract="0.28681953"
                           z3="7.56602"
                           zFract="0.34816431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52504"
                           xFract="0.28751721"
                           y3="3.54734"
                           yFract="0.79091306"
                           z3="7.72621"
                           zFract="0.34819164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8347"
                           xFract="0.79187089"
                           y3="1.28592"
                           yFract="0.28670805"
                           z3="7.72401"
                           zFract="0.34808569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11586"
                           xFract="0.78941979"
                           y3="3.53814"
                           yFract="0.78886184"
                           z3="7.79226"
                           zFract="0.3438454"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3980"
                           xFract="0.43916912"
                           y3="1.96073"
                           yFract="0.43716333"
                           z3="9.92976"
                           zFract="0.45510451"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56994"
                           xFract="0.70267598"
                           y3="3.36888"
                           yFract="0.75112372"
                           z3="12.92768"
                           zFract="0.58783629"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19395"
                           xFract="0.81794983"
                           y3="3.41719"
                           yFract="0.76189489"
                           z3="12.53815"
                           zFract="0.56758884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <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="1.06484"
                           xFract="0.13757569"
                           y3="0.61487"
                           yFract="0.13709109"
                           z3="5.41117"
                           zFract="0.25103494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36224"
                           xFract="0.13938376"
                           y3="2.85701"
                           yFract="0.63699745"
                           z3="5.50849"
                           zFract="0.24813525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65447"
                           xFract="0.6372613"
                           y3="0.62356"
                           yFract="0.13902861"
                           z3="5.50827"
                           zFract="0.24812624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.63743719"
                           y3="2.85808"
                           yFract="0.63723602"
                           z3="5.66643"
                           zFract="0.24814486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22571"
                           xFract="0.28742287"
                           y3="1.28641"
                           yFract="0.2868173"
                           z3="7.56607"
                           zFract="0.34816634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5249"
                           xFract="0.28747348"
                           y3="3.54749"
                           yFract="0.79094651"
                           z3="7.72625"
                           zFract="0.34819368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83471"
                           xFract="0.79188837"
                           y3="1.28578"
                           yFract="0.28667683"
                           z3="7.72418"
                           zFract="0.34809392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11579"
                           xFract="0.78939181"
                           y3="3.53827"
                           yFract="0.78889082"
                           z3="7.79214"
                           zFract="0.34383972"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3980"
                           xFract="0.43916801"
                           y3="1.96074"
                           yFract="0.43716556"
                           z3="9.92984"
                           zFract="0.45510827"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56956"
                           xFract="0.70261251"
                           y3="3.36879"
                           yFract="0.75110365"
                           z3="12.9280"
                           zFract="0.58785262"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19304"
                           xFract="0.81778945"
                           y3="3.41705"
                           yFract="0.76186367"
                           z3="12.53869"
                           zFract="0.56761716"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <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="1.06505"
                           xFract="0.13760629"
                           y3="0.61496"
                           yFract="0.13711116"
                           z3="5.41125"
                           zFract="0.25103796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36216"
                           xFract="0.13936496"
                           y3="2.85704"
                           yFract="0.63700414"
                           z3="5.50847"
                           zFract="0.24813449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65445"
                           xFract="0.63726743"
                           y3="0.62347"
                           yFract="0.13900854"
                           z3="5.50832"
                           zFract="0.24812881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9392"
                           xFract="0.63745952"
                           y3="2.85814"
                           yFract="0.63724939"
                           z3="5.66642"
                           zFract="0.24814385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22583"
                           xFract="0.28744718"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.56612"
                           zFract="0.34816837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52477"
                           xFract="0.28743391"
                           y3="3.54762"
                           yFract="0.79097549"
                           z3="7.72628"
                           zFract="0.34819525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83472"
                           xFract="0.79190585"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.72435"
                           zFract="0.34810214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11572"
                           xFract="0.78936495"
                           y3="3.53839"
                           yFract="0.78891758"
                           z3="7.79202"
                           zFract="0.34383407"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3980"
                           xFract="0.4391669"
                           y3="1.96075"
                           yFract="0.43716779"
                           z3="9.92991"
                           zFract="0.45511155"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56921"
                           xFract="0.70255484"
                           y3="3.3687"
                           yFract="0.75108358"
                           z3="12.9283"
                           zFract="0.58786793"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19219"
                           xFract="0.81763956"
                           y3="3.41692"
                           yFract="0.76183469"
                           z3="12.53919"
                           zFract="0.5676434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <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="1.06509"
                           xFract="0.13761069"
                           y3="0.61499"
                           yFract="0.13711785"
                           z3="5.41126"
                           zFract="0.25103826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36221"
                           xFract="0.13937574"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.50847"
                           zFract="0.24813436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6545"
                           xFract="0.63726933"
                           y3="0.62354"
                           yFract="0.13902415"
                           z3="5.5083"
                           zFract="0.2481276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93914"
                           xFract="0.6374557"
                           y3="2.85807"
                           yFract="0.63723379"
                           z3="5.66639"
                           zFract="0.24814273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22585"
                           xFract="0.28744994"
                           y3="1.28641"
                           yFract="0.2868173"
                           z3="7.5662"
                           zFract="0.34817207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52467"
                           xFract="0.2874168"
                           y3="3.5476"
                           yFract="0.79097103"
                           z3="7.72627"
                           zFract="0.34819511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83466"
                           xFract="0.7918987"
                           y3="1.2856"
                           yFract="0.2866367"
                           z3="7.72441"
                           zFract="0.3481052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11569"
                           xFract="0.78936027"
                           y3="3.53838"
                           yFract="0.78891535"
                           z3="7.79206"
                           zFract="0.34383606"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39801"
                           xFract="0.43916994"
                           y3="1.96074"
                           yFract="0.43716556"
                           z3="9.92994"
                           zFract="0.45511295"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56902"
                           xFract="0.70252255"
                           y3="3.36866"
                           yFract="0.75107466"
                           z3="12.92844"
                           zFract="0.58787514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.19197"
                           xFract="0.81760147"
                           y3="3.41688"
                           yFract="0.76182577"
                           z3="12.5393"
                           zFract="0.56764929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <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="1.06521"
                           xFract="0.1376239"
                           y3="0.61508"
                           yFract="0.13713791"
                           z3="5.41129"
                           zFract="0.25103918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36237"
                           xFract="0.13941"
                           y3="2.8570"
                           yFract="0.63699522"
                           z3="5.50846"
                           zFract="0.24813348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65466"
                           xFract="0.63727805"
                           y3="0.62374"
                           yFract="0.13906874"
                           z3="5.50827"
                           zFract="0.24812539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93897"
                           xFract="0.63744838"
                           y3="2.85784"
                           yFract="0.63718251"
                           z3="5.66627"
                           zFract="0.24813794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22591"
                           xFract="0.28745932"
                           y3="1.28643"
                           yFract="0.28682176"
                           z3="7.56642"
                           zFract="0.34818223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52438"
                           xFract="0.2873674"
                           y3="3.54754"
                           yFract="0.79095766"
                           z3="7.72625"
                           zFract="0.3481951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83445"
                           xFract="0.7918692"
                           y3="1.2855"
                           yFract="0.2866144"
                           z3="7.7246"
                           zFract="0.34811494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11561"
                           xFract="0.78934813"
                           y3="3.53835"
                           yFract="0.78890866"
                           z3="7.79218"
                           zFract="0.34384199"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39803"
                           xFract="0.43917714"
                           y3="1.96071"
                           yFract="0.43715887"
                           z3="9.93003"
                           zFract="0.45511719"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56844"
                           xFract="0.70242263"
                           y3="3.36855"
                           yFract="0.75105014"
                           z3="12.92887"
                           zFract="0.58789727"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1913"
                           xFract="0.81748526"
                           y3="3.41676"
                           yFract="0.76179902"
                           z3="12.53964"
                           zFract="0.56766745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <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="1.06544"
                           xFract="0.13764726"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.41136"
                           zFract="0.2510415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3627"
                           xFract="0.13948046"
                           y3="2.85694"
                           yFract="0.63698184"
                           z3="5.50845"
                           zFract="0.24813216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65497"
                           xFract="0.63729244"
                           y3="0.62415"
                           yFract="0.13916016"
                           z3="5.5082"
                           zFract="0.24812051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93861"
                           xFract="0.63742876"
                           y3="2.85739"
                           yFract="0.63708217"
                           z3="5.66605"
                           zFract="0.24812936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22605"
                           xFract="0.28748083"
                           y3="1.28648"
                           yFract="0.28683291"
                           z3="7.56688"
                           zFract="0.34820344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5238"
                           xFract="0.28726859"
                           y3="3.54742"
                           yFract="0.7909309"
                           z3="7.7262"
                           zFract="0.34819462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83404"
                           xFract="0.79181215"
                           y3="1.2853"
                           yFract="0.28656981"
                           z3="7.72498"
                           zFract="0.34813437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11544"
                           xFract="0.78932082"
                           y3="3.5383"
                           yFract="0.78889751"
                           z3="7.79241"
                           zFract="0.34385341"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39808"
                           xFract="0.43919347"
                           y3="1.96065"
                           yFract="0.43714549"
                           z3="9.93023"
                           zFract="0.45512657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56729"
                           xFract="0.70222363"
                           y3="3.36834"
                           yFract="0.75100332"
                           z3="12.92973"
                           zFract="0.58794149"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18997"
                           xFract="0.8172559"
                           y3="3.41651"
                           yFract="0.76174328"
                           z3="12.54032"
                           zFract="0.56770377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <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="1.06591"
                           xFract="0.13769703"
                           y3="0.61564"
                           yFract="0.13726277"
                           z3="5.41149"
                           zFract="0.25104565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36335"
                           xFract="0.13961945"
                           y3="2.85682"
                           yFract="0.63695509"
                           z3="5.50843"
                           zFract="0.24812954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65558"
                           xFract="0.63731819"
                           y3="0.62498"
                           yFract="0.13934521"
                           z3="5.50806"
                           zFract="0.24811077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9379"
                           xFract="0.63739034"
                           y3="2.8565"
                           yFract="0.63688374"
                           z3="5.6656"
                           zFract="0.24811168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22632"
                           xFract="0.28752192"
                           y3="1.28658"
                           yFract="0.2868552"
                           z3="7.5678"
                           zFract="0.34824587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52263"
                           xFract="0.28707016"
                           y3="3.54717"
                           yFract="0.79087516"
                           z3="7.72611"
                           zFract="0.34819417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83321"
                           xFract="0.79169722"
                           y3="1.28489"
                           yFract="0.2864784"
                           z3="7.72574"
                           zFract="0.34817328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11511"
                           xFract="0.78926924"
                           y3="3.53819"
                           yFract="0.78887298"
                           z3="7.79288"
                           zFract="0.34387671"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39816"
                           xFract="0.43922227"
                           y3="1.96053"
                           yFract="0.43711874"
                           z3="9.93061"
                           zFract="0.45514446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56498"
                           xFract="0.70182368"
                           y3="3.36792"
                           yFract="0.75090967"
                           z3="12.93146"
                           zFract="0.58803043"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18731"
                           xFract="0.81679496"
                           y3="3.41603"
                           yFract="0.76163625"
                           z3="12.54169"
                           zFract="0.56777684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <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="1.06572"
                           xFract="0.13767807"
                           y3="0.61548"
                           yFract="0.1372271"
                           z3="5.41144"
                           zFract="0.25104411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36308"
                           xFract="0.1395617"
                           y3="2.85687"
                           yFract="0.63696624"
                           z3="5.50844"
                           zFract="0.24813071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65533"
                           xFract="0.63730762"
                           y3="0.62464"
                           yFract="0.13926941"
                           z3="5.50812"
                           zFract="0.24811489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9382"
                           xFract="0.63740724"
                           y3="2.85687"
                           yFract="0.63696624"
                           z3="5.66578"
                           zFract="0.24811868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22621"
                           xFract="0.2875051"
                           y3="1.28654"
                           yFract="0.28684628"
                           z3="7.56742"
                           zFract="0.34822833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52311"
                           xFract="0.28715186"
                           y3="3.54727"
                           yFract="0.79089746"
                           z3="7.72614"
                           zFract="0.34819403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83356"
                           xFract="0.79174601"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.72543"
                           zFract="0.34815737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11524"
                           xFract="0.78928993"
                           y3="3.53823"
                           yFract="0.7888819"
                           z3="7.79269"
                           zFract="0.34386731"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39813"
                           xFract="0.43921091"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="9.93045"
                           zFract="0.45513692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56594"
                           xFract="0.7019904"
                           y3="3.36809"
                           yFract="0.75094758"
                           z3="12.93074"
                           zFract="0.58799343"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18841"
                           xFract="0.81698541"
                           y3="3.41623"
                           yFract="0.76168085"
                           z3="12.54112"
                           zFract="0.56774646"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <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="1.06582"
                           xFract="0.13769407"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.41156"
                           zFract="0.25104943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36311"
                           xFract="0.13956417"
                           y3="2.8569"
                           yFract="0.63697292"
                           z3="5.50848"
                           zFract="0.24813246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65545"
                           xFract="0.63732971"
                           y3="0.62465"
                           yFract="0.13927164"
                           z3="5.50815"
                           zFract="0.24811594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93808"
                           xFract="0.63739515"
                           y3="2.85677"
                           yFract="0.63694394"
                           z3="5.66585"
                           zFract="0.2481225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22606"
                           xFract="0.28748165"
                           y3="1.28649"
                           yFract="0.28683513"
                           z3="7.56759"
                           zFract="0.34823687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52296"
                           xFract="0.28713174"
                           y3="3.54719"
                           yFract="0.79087962"
                           z3="7.72611"
                           zFract="0.34819318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83342"
                           xFract="0.79171894"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.72551"
                           zFract="0.34816155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11502"
                           xFract="0.78926294"
                           y3="3.53809"
                           yFract="0.78885069"
                           z3="7.7927"
                           zFract="0.34386865"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39812"
                           xFract="0.4392112"
                           y3="1.96056"
                           yFract="0.43712543"
                           z3="9.93063"
                           zFract="0.45514547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56509"
                           xFract="0.70184051"
                           y3="3.36796"
                           yFract="0.75091859"
                           z3="12.93134"
                           zFract="0.58802439"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18797"
                           xFract="0.81691256"
                           y3="3.41612"
                           yFract="0.76165632"
                           z3="12.5413"
                           zFract="0.5677564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <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="1.06586"
                           xFract="0.13770069"
                           y3="0.61552"
                           yFract="0.13723602"
                           z3="5.41161"
                           zFract="0.25105166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36312"
                           xFract="0.13956499"
                           y3="2.85691"
                           yFract="0.63697515"
                           z3="5.5085"
                           zFract="0.24813335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6555"
                           xFract="0.63733827"
                           y3="0.62466"
                           yFract="0.13927387"
                           z3="5.50816"
                           zFract="0.24811625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93804"
                           xFract="0.63739186"
                           y3="2.85673"
                           yFract="0.63693502"
                           z3="5.66587"
                           zFract="0.24812362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22601"
                           xFract="0.28747421"
                           y3="1.28647"
                           yFract="0.28683068"
                           z3="7.56765"
                           zFract="0.34823987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5229"
                           xFract="0.28712347"
                           y3="3.54716"
                           yFract="0.79087293"
                           z3="7.7261"
                           zFract="0.34819293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83336"
                           xFract="0.79170734"
                           y3="1.28506"
                           yFract="0.2865163"
                           z3="7.72554"
                           zFract="0.34816314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11494"
                           xFract="0.78925414"
                           y3="3.53803"
                           yFract="0.78883731"
                           z3="7.7927"
                           zFract="0.34386898"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39811"
                           xFract="0.43921038"
                           y3="1.96055"
                           yFract="0.4371232"
                           z3="9.93071"
                           zFract="0.45514929"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56477"
                           xFract="0.70178419"
                           y3="3.36791"
                           yFract="0.75090745"
                           z3="12.93157"
                           zFract="0.58803624"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1878"
                           xFract="0.81688413"
                           y3="3.41608"
                           yFract="0.7616474"
                           z3="12.54136"
                           zFract="0.56775979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <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="1.06592"
                           xFract="0.13771341"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.41173"
                           zFract="0.25105716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36309"
                           xFract="0.13955586"
                           y3="2.85694"
                           yFract="0.63698184"
                           z3="5.50855"
                           zFract="0.24813575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65556"
                           xFract="0.63735653"
                           y3="0.6246"
                           yFract="0.13926049"
                           z3="5.50821"
                           zFract="0.24811853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9380"
                           xFract="0.63738635"
                           y3="2.85671"
                           yFract="0.63693056"
                           z3="5.66598"
                           zFract="0.24812896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22583"
                           xFract="0.28744718"
                           y3="1.2864"
                           yFract="0.28681507"
                           z3="7.56774"
                           zFract="0.34824475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52284"
                           xFract="0.28711965"
                           y3="3.54709"
                           yFract="0.79085732"
                           z3="7.72608"
                           zFract="0.34819228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83329"
                           xFract="0.79169048"
                           y3="1.28509"
                           yFract="0.28652299"
                           z3="7.72555"
                           zFract="0.34816376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11475"
                           xFract="0.78923407"
                           y3="3.53788"
                           yFract="0.78880387"
                           z3="7.79267"
                           zFract="0.34386836"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39809"
                           xFract="0.4392054"
                           y3="1.96056"
                           yFract="0.43712543"
                           z3="9.93086"
                           zFract="0.4551564"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56435"
                           xFract="0.70171077"
                           y3="3.36784"
                           yFract="0.75089184"
                           z3="12.93188"
                           zFract="0.58805218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18731"
                           xFract="0.8167994"
                           y3="3.41599"
                           yFract="0.76162734"
                           z3="12.54159"
                           zFract="0.56777219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <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="1.0661"
                           xFract="0.13775265"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.41207"
                           zFract="0.25107274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36299"
                           xFract="0.13952431"
                           y3="2.85705"
                           yFract="0.63700637"
                           z3="5.50869"
                           zFract="0.24814245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65574"
                           xFract="0.63741354"
                           y3="0.6244"
                           yFract="0.1392159"
                           z3="5.50835"
                           zFract="0.24812495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93787"
                           xFract="0.63736566"
                           y3="2.85667"
                           yFract="0.63692164"
                           z3="5.66629"
                           zFract="0.24814402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22531"
                           xFract="0.28736775"
                           y3="1.28621"
                           yFract="0.28677271"
                           z3="7.5680"
                           zFract="0.34825883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52266"
                           xFract="0.28710595"
                           y3="3.5469"
                           yFract="0.79081496"
                           z3="7.72601"
                           zFract="0.34818982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83307"
                           xFract="0.79163906"
                           y3="1.28517"
                           yFract="0.28654083"
                           z3="7.72558"
                           zFract="0.34816568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1142"
                           xFract="0.78917549"
                           y3="3.53745"
                           yFract="0.78870799"
                           z3="7.79257"
                           zFract="0.34386595"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39801"
                           xFract="0.43918994"
                           y3="1.96056"
                           yFract="0.43712543"
                           z3="9.93133"
                           zFract="0.45517879"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5631"
                           xFract="0.70149576"
                           y3="3.3676"
                           yFract="0.75083833"
                           z3="12.93281"
                           zFract="0.58810004"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18584"
                           xFract="0.81654519"
                           y3="3.41572"
                           yFract="0.76156714"
                           z3="12.54226"
                           zFract="0.56780848"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <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="1.06647"
                           xFract="0.13783084"
                           y3="0.61541"
                           yFract="0.13721149"
                           z3="5.41276"
                           zFract="0.2511043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3628"
                           xFract="0.13946426"
                           y3="2.85726"
                           yFract="0.63705319"
                           z3="5.50897"
                           zFract="0.24815585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65611"
                           xFract="0.63752728"
                           y3="0.62402"
                           yFract="0.13913117"
                           z3="5.50864"
                           zFract="0.24813819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9376"
                           xFract="0.63732456"
                           y3="2.85657"
                           yFract="0.63689935"
                           z3="5.66691"
                           zFract="0.24817419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22426"
                           xFract="0.28720807"
                           y3="1.28582"
                           yFract="0.28668575"
                           z3="7.56853"
                           zFract="0.3482875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52232"
                           xFract="0.28708353"
                           y3="3.54651"
                           yFract="0.79072801"
                           z3="7.72587"
                           zFract="0.34818485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83263"
                           xFract="0.79153734"
                           y3="1.28532"
                           yFract="0.28657427"
                           z3="7.72565"
                           zFract="0.34817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11309"
                           xFract="0.78905752"
                           y3="3.53658"
                           yFract="0.78851402"
                           z3="7.79238"
                           zFract="0.34386165"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39786"
                           xFract="0.43916094"
                           y3="1.96056"
                           yFract="0.43712543"
                           z3="9.93227"
                           zFract="0.45522354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.56059"
                           xFract="0.7010616"
                           y3="3.36714"
                           yFract="0.75073577"
                           z3="12.93466"
                           zFract="0.58819528"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1829"
                           xFract="0.81603678"
                           y3="3.41518"
                           yFract="0.76144674"
                           z3="12.54361"
                           zFract="0.56788151"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <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="1.06663"
                           xFract="0.13786511"
                           y3="0.61538"
                           yFract="0.1372048"
                           z3="5.41305"
                           zFract="0.25111756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36272"
                           xFract="0.13943879"
                           y3="2.85735"
                           yFract="0.63707326"
                           z3="5.50909"
                           zFract="0.24816159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65628"
                           xFract="0.63757902"
                           y3="0.62385"
                           yFract="0.13909327"
                           z3="5.50877"
                           zFract="0.24814411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93749"
                           xFract="0.63730774"
                           y3="2.85653"
                           yFract="0.63689043"
                           z3="5.66717"
                           zFract="0.24818684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22381"
                           xFract="0.28713996"
                           y3="1.28565"
                           yFract="0.28664785"
                           z3="7.56876"
                           zFract="0.34829993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52217"
                           xFract="0.28707341"
                           y3="3.54634"
                           yFract="0.7906901"
                           z3="7.72581"
                           zFract="0.34818273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83243"
                           xFract="0.7914909"
                           y3="1.28539"
                           yFract="0.28658988"
                           z3="7.72568"
                           zFract="0.34817187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11261"
                           xFract="0.78900693"
                           y3="3.5362"
                           yFract="0.7884293"
                           z3="7.79229"
                           zFract="0.34385943"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3978"
                           xFract="0.43914823"
                           y3="1.96057"
                           yFract="0.43712766"
                           z3="9.93267"
                           zFract="0.45524256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55951"
                           xFract="0.70087612"
                           y3="3.36693"
                           yFract="0.75068894"
                           z3="12.93546"
                           zFract="0.58823646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18162"
                           xFract="0.81581486"
                           y3="3.41495"
                           yFract="0.76139546"
                           z3="12.54419"
                           zFract="0.56791294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <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="1.06662"
                           xFract="0.1378654"
                           y3="0.61536"
                           yFract="0.13720034"
                           z3="5.41306"
                           zFract="0.2511181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36259"
                           xFract="0.13942144"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.50917"
                           zFract="0.24816585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65615"
                           xFract="0.6375761"
                           y3="0.62365"
                           yFract="0.13904868"
                           z3="5.50893"
                           zFract="0.24815236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9375"
                           xFract="0.63730745"
                           y3="2.85655"
                           yFract="0.63689489"
                           z3="5.66711"
                           zFract="0.24818395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22367"
                           xFract="0.28712733"
                           y3="1.28552"
                           yFract="0.28661886"
                           z3="7.56891"
                           zFract="0.34830762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52193"
                           xFract="0.28704923"
                           y3="3.54614"
                           yFract="0.79064551"
                           z3="7.72603"
                           zFract="0.34819413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83205"
                           xFract="0.79143742"
                           y3="1.28521"
                           yFract="0.28654975"
                           z3="7.72577"
                           zFract="0.34817751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11246"
                           xFract="0.78897793"
                           y3="3.5362"
                           yFract="0.7884293"
                           z3="7.79235"
                           zFract="0.34386269"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39768"
                           xFract="0.43912392"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="9.93269"
                           zFract="0.45524383"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5589"
                           xFract="0.70077485"
                           y3="3.36678"
                           yFract="0.7506555"
                           z3="12.93594"
                           zFract="0.58826111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18029"
                           xFract="0.81558217"
                           y3="3.41473"
                           yFract="0.76134641"
                           z3="12.54482"
                           zFract="0.56794685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <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="1.06662"
                           xFract="0.1378654"
                           y3="0.61536"
                           yFract="0.13720034"
                           z3="5.41306"
                           zFract="0.2511181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36255"
                           xFract="0.13941592"
                           y3="2.85726"
                           yFract="0.63705319"
                           z3="5.50919"
                           zFract="0.24816695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65611"
                           xFract="0.63757503"
                           y3="0.62359"
                           yFract="0.1390353"
                           z3="5.50898"
                           zFract="0.24815494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9375"
                           xFract="0.63730745"
                           y3="2.85655"
                           yFract="0.63689489"
                           z3="5.66709"
                           zFract="0.248183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22363"
                           xFract="0.28712404"
                           y3="1.28548"
                           yFract="0.28660995"
                           z3="7.56895"
                           zFract="0.34830969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52186"
                           xFract="0.28704347"
                           y3="3.54607"
                           yFract="0.79062991"
                           z3="7.7261"
                           zFract="0.34819775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83194"
                           xFract="0.79142282"
                           y3="1.28515"
                           yFract="0.28653637"
                           z3="7.7258"
                           zFract="0.34817934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11242"
                           xFract="0.78897131"
                           y3="3.53619"
                           yFract="0.78842707"
                           z3="7.79237"
                           zFract="0.34386377"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39764"
                           xFract="0.43911618"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="9.9327"
                           zFract="0.45524442"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55871"
                           xFract="0.70074256"
                           y3="3.36674"
                           yFract="0.75064658"
                           z3="12.93609"
                           zFract="0.58826879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17988"
                           xFract="0.81551068"
                           y3="3.41466"
                           yFract="0.7613308"
                           z3="12.54501"
                           zFract="0.56795711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <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="1.0666"
                           xFract="0.13786264"
                           y3="0.61535"
                           yFract="0.13719811"
                           z3="5.41303"
                           zFract="0.25111676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36249"
                           xFract="0.13941099"
                           y3="2.8572"
                           yFract="0.63703981"
                           z3="5.50922"
                           zFract="0.24816863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65602"
                           xFract="0.63756652"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.50905"
                           zFract="0.24815863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93751"
                           xFract="0.63730828"
                           y3="2.85656"
                           yFract="0.63689712"
                           z3="5.66703"
                           zFract="0.24818013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2236"
                           xFract="0.2871249"
                           y3="1.28542"
                           yFract="0.28659657"
                           z3="7.5690"
                           zFract="0.34831223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52174"
                           xFract="0.28703027"
                           y3="3.54598"
                           yFract="0.79060984"
                           z3="7.72623"
                           zFract="0.34820438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83175"
                           xFract="0.79139941"
                           y3="1.28503"
                           yFract="0.28650961"
                           z3="7.72584"
                           zFract="0.34818198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1124"
                           xFract="0.788963"
                           y3="3.53623"
                           yFract="0.78843598"
                           z3="7.79242"
                           zFract="0.34386611"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39758"
                           xFract="0.43910458"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="9.93266"
                           zFract="0.45524271"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55829"
                           xFract="0.70067136"
                           y3="3.36665"
                           yFract="0.75062652"
                           z3="12.9364"
                           zFract="0.58828477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17943"
                           xFract="0.81543367"
                           y3="3.41457"
                           yFract="0.76131073"
                           z3="12.5452"
                           zFract="0.56796751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <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="1.06651"
                           xFract="0.13784746"
                           y3="0.61533"
                           yFract="0.13719365"
                           z3="5.41294"
                           zFract="0.25111281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36231"
                           xFract="0.13939507"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.5093"
                           zFract="0.24817321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65575"
                           xFract="0.63753986"
                           y3="0.62328"
                           yFract="0.13896618"
                           z3="5.50925"
                           zFract="0.24816922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93753"
                           xFract="0.63730881"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.66683"
                           zFract="0.24817059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22349"
                           xFract="0.28712363"
                           y3="1.28524"
                           yFract="0.28655644"
                           z3="7.56916"
                           zFract="0.34832039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52136"
                           xFract="0.28698901"
                           y3="3.54569"
                           yFract="0.79054518"
                           z3="7.72663"
                           zFract="0.34822482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83117"
                           xFract="0.79132505"
                           y3="1.28469"
                           yFract="0.28643381"
                           z3="7.72598"
                           zFract="0.34819082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11235"
                           xFract="0.78894"
                           y3="3.53635"
                           yFract="0.78846274"
                           z3="7.79256"
                           zFract="0.34387266"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39739"
                           xFract="0.43906674"
                           y3="1.96059"
                           yFract="0.43713212"
                           z3="9.93257"
                           zFract="0.455239"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55701"
                           xFract="0.70045055"
                           y3="3.36641"
                           yFract="0.75057301"
                           z3="12.93734"
                           zFract="0.58833319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17806"
                           xFract="0.8151988"
                           y3="3.4143"
                           yFract="0.76125054"
                           z3="12.54575"
                           zFract="0.56799785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <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="1.06635"
                           xFract="0.13782208"
                           y3="0.61528"
                           yFract="0.13718251"
                           z3="5.41276"
                           zFract="0.25110487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36195"
                           xFract="0.13936434"
                           y3="2.85668"
                           yFract="0.63692387"
                           z3="5.50947"
                           zFract="0.24818285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6552"
                           xFract="0.63748462"
                           y3="0.62282"
                           yFract="0.13886362"
                           z3="5.50966"
                           zFract="0.24819091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93759"
                           xFract="0.63731597"
                           y3="2.85663"
                           yFract="0.63691272"
                           z3="5.66643"
                           zFract="0.24815149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22329"
                           xFract="0.28712605"
                           y3="1.28487"
                           yFract="0.28647394"
                           z3="7.56949"
                           zFract="0.34833715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52061"
                           xFract="0.28690843"
                           y3="3.54511"
                           yFract="0.79041586"
                           z3="7.72743"
                           zFract="0.34826567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83003"
                           xFract="0.79118239"
                           y3="1.28399"
                           yFract="0.28627774"
                           z3="7.72625"
                           zFract="0.34820801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11224"
                           xFract="0.78889319"
                           y3="3.53658"
                           yFract="0.78851402"
                           z3="7.79284"
                           zFract="0.34388579"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39701"
                           xFract="0.43899216"
                           y3="1.9606"
                           yFract="0.43713435"
                           z3="9.93239"
                           zFract="0.45523159"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55446"
                           xFract="0.70001199"
                           y3="3.36592"
                           yFract="0.75046376"
                           z3="12.9392"
                           zFract="0.58842906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17533"
                           xFract="0.8147321"
                           y3="3.41375"
                           yFract="0.76112791"
                           z3="12.54687"
                           zFract="0.56805945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <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="1.06628"
                           xFract="0.13781077"
                           y3="0.61526"
                           yFract="0.13717805"
                           z3="5.41268"
                           zFract="0.25110133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3618"
                           xFract="0.139352"
                           y3="2.85653"
                           yFract="0.63689043"
                           z3="5.50954"
                           zFract="0.24818683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65497"
                           xFract="0.63746126"
                           y3="0.62263"
                           yFract="0.13882126"
                           z3="5.50983"
                           zFract="0.24819991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93761"
                           xFract="0.63731761"
                           y3="2.85665"
                           yFract="0.63691718"
                           z3="5.66626"
                           zFract="0.24814338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2232"
                           xFract="0.28712531"
                           y3="1.28472"
                           yFract="0.2864405"
                           z3="7.56962"
                           zFract="0.34834379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5203"
                           xFract="0.28687626"
                           y3="3.54486"
                           yFract="0.79036012"
                           z3="7.72777"
                           zFract="0.34828302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82955"
                           xFract="0.7911218"
                           y3="1.2837"
                           yFract="0.28621308"
                           z3="7.72636"
                           zFract="0.34821506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11219"
                           xFract="0.78887353"
                           y3="3.53667"
                           yFract="0.78853409"
                           z3="7.79296"
                           zFract="0.34389145"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39685"
                           xFract="0.43896012"
                           y3="1.96061"
                           yFract="0.43713658"
                           z3="9.93231"
                           zFract="0.45522826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55339"
                           xFract="0.69982845"
                           y3="3.36571"
                           yFract="0.75041693"
                           z3="12.93999"
                           zFract="0.58846975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17418"
                           xFract="0.81453531"
                           y3="3.41352"
                           yFract="0.76107663"
                           z3="12.54733"
                           zFract="0.56808484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <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="1.06605"
                           xFract="0.13777852"
                           y3="0.61515"
                           yFract="0.13715352"
                           z3="5.41274"
                           zFract="0.25110501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36181"
                           xFract="0.13936615"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.50957"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65484"
                           xFract="0.63742946"
                           y3="0.62269"
                           yFract="0.13883464"
                           z3="5.50977"
                           zFract="0.24819735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93752"
                           xFract="0.63730799"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.66628"
                           zFract="0.2481447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22298"
                           xFract="0.28709611"
                           y3="1.2846"
                           yFract="0.28641374"
                           z3="7.56958"
                           zFract="0.34834274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52021"
                           xFract="0.28685664"
                           y3="3.54488"
                           yFract="0.79036458"
                           z3="7.72778"
                           zFract="0.34828371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82953"
                           xFract="0.79113126"
                           y3="1.28358"
                           yFract="0.28618632"
                           z3="7.7263"
                           zFract="0.34821249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11215"
                           xFract="0.78887357"
                           y3="3.5366"
                           yFract="0.78851848"
                           z3="7.79304"
                           zFract="0.34389545"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3967"
                           xFract="0.43893445"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="9.9324"
                           zFract="0.45523299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5527"
                           xFract="0.69970838"
                           y3="3.36559"
                           yFract="0.75039018"
                           z3="12.94048"
                           zFract="0.58849504"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17366"
                           xFract="0.81444811"
                           y3="3.4134"
                           yFract="0.76104987"
                           z3="12.5475"
                           zFract="0.56809456"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <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="1.06541"
                           xFract="0.13769033"
                           y3="0.61483"
                           yFract="0.13708217"
                           z3="5.41292"
                           zFract="0.25111587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36184"
                           xFract="0.13940971"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.50966"
                           zFract="0.24819313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65443"
                           xFract="0.63733243"
                           y3="0.62285"
                           yFract="0.13887031"
                           z3="5.50962"
                           zFract="0.2481912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93724"
                           xFract="0.6372794"
                           y3="2.85635"
                           yFract="0.6368503"
                           z3="5.66632"
                           zFract="0.24814778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22233"
                           xFract="0.2870082"
                           y3="1.28426"
                           yFract="0.28633794"
                           z3="7.56946"
                           zFract="0.34833952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51994"
                           xFract="0.28679778"
                           y3="3.54494"
                           yFract="0.79037796"
                           z3="7.72781"
                           zFract="0.34828581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82947"
                           xFract="0.7911552"
                           y3="1.28326"
                           yFract="0.28611498"
                           z3="7.7261"
                           zFract="0.34820377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11205"
                           xFract="0.78887645"
                           y3="3.5364"
                           yFract="0.78847389"
                           z3="7.79327"
                           zFract="0.34390692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39626"
                           xFract="0.43885938"
                           y3="1.96049"
                           yFract="0.43710982"
                           z3="9.93266"
                           zFract="0.45524667"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55071"
                           xFract="0.69936252"
                           y3="3.36524"
                           yFract="0.75031214"
                           z3="12.94191"
                           zFract="0.58856879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17213"
                           xFract="0.8141923"
                           y3="3.41304"
                           yFract="0.76096961"
                           z3="12.5480"
                           zFract="0.56812315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <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="1.06533"
                           xFract="0.13767931"
                           y3="0.61479"
                           yFract="0.13707326"
                           z3="5.41294"
                           zFract="0.25111711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36185"
                           xFract="0.13941609"
                           y3="2.85604"
                           yFract="0.63678118"
                           z3="5.50966"
                           zFract="0.24819316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65439"
                           xFract="0.63732247"
                           y3="0.62287"
                           yFract="0.13887477"
                           z3="5.5096"
                           zFract="0.24819034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93721"
                           xFract="0.63727582"
                           y3="2.85633"
                           yFract="0.63684584"
                           z3="5.66634"
                           zFract="0.24814885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22225"
                           xFract="0.28699718"
                           y3="1.28422"
                           yFract="0.28632902"
                           z3="7.56944"
                           zFract="0.34833888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51992"
                           xFract="0.2867928"
                           y3="3.54495"
                           yFract="0.79038019"
                           z3="7.72781"
                           zFract="0.34828585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82946"
                           xFract="0.79115771"
                           y3="1.28322"
                           yFract="0.28610606"
                           z3="7.72608"
                           zFract="0.34820292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11203"
                           xFract="0.78887481"
                           y3="3.53638"
                           yFract="0.78846943"
                           z3="7.7933"
                           zFract="0.34390842"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39621"
                           xFract="0.43885083"
                           y3="1.96048"
                           yFract="0.43710759"
                           z3="9.93269"
                           zFract="0.45524824"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.55053"
                           xFract="0.69933217"
                           y3="3.3652"
                           yFract="0.75030322"
                           z3="12.94204"
                           zFract="0.58857551"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1719"
                           xFract="0.81415338"
                           y3="3.41299"
                           yFract="0.76095846"
                           z3="12.54809"
                           zFract="0.56812814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <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="1.06508"
                           xFract="0.13764541"
                           y3="0.61466"
                           yFract="0.13704427"
                           z3="5.4130"
                           zFract="0.25112088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36186"
                           xFract="0.13943024"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.50969"
                           zFract="0.24819473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65425"
                           xFract="0.63728874"
                           y3="0.62293"
                           yFract="0.13888815"
                           z3="5.50953"
                           zFract="0.24818734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9371"
                           xFract="0.63726455"
                           y3="2.85624"
                           yFract="0.63682577"
                           z3="5.66637"
                           zFract="0.24815073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22201"
                           xFract="0.28696411"
                           y3="1.2841"
                           yFract="0.28630226"
                           z3="7.56939"
                           zFract="0.34833741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51984"
                           xFract="0.28677511"
                           y3="3.54497"
                           yFract="0.79038465"
                           z3="7.7278"
                           zFract="0.34828557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82946"
                           xFract="0.79116771"
                           y3="1.28313"
                           yFract="0.28608599"
                           z3="7.72601"
                           zFract="0.34819977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11199"
                           xFract="0.78887707"
                           y3="3.53629"
                           yFract="0.78844936"
                           z3="7.79337"
                           zFract="0.34391199"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39604"
                           xFract="0.4388224"
                           y3="1.96044"
                           yFract="0.43709867"
                           z3="9.93277"
                           zFract="0.45525257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5500"
                           xFract="0.69924192"
                           y3="3.36509"
                           yFract="0.7502787"
                           z3="12.94243"
                           zFract="0.58859561"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17121"
                           xFract="0.81403554"
                           y3="3.41285"
                           yFract="0.76092724"
                           z3="12.54836"
                           zFract="0.5681431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <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="1.06458"
                           xFract="0.13757651"
                           y3="0.61441"
                           yFract="0.13698853"
                           z3="5.41312"
                           zFract="0.2511284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36189"
                           xFract="0.13946047"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.50975"
                           zFract="0.24819784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65398"
                           xFract="0.63722322"
                           y3="0.62305"
                           yFract="0.1389149"
                           z3="5.5094"
                           zFract="0.24818179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93689"
                           xFract="0.63724172"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.66645"
                           zFract="0.24815537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22153"
                           xFract="0.28689686"
                           y3="1.28387"
                           yFract="0.28625098"
                           z3="7.56929"
                           zFract="0.34833447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51969"
                           xFract="0.28674056"
                           y3="3.54502"
                           yFract="0.7903958"
                           z3="7.72778"
                           zFract="0.34828498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82946"
                           xFract="0.79118881"
                           y3="1.28294"
                           yFract="0.28604363"
                           z3="7.72586"
                           zFract="0.34819302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1119"
                           xFract="0.78887855"
                           y3="3.53612"
                           yFract="0.78841146"
                           z3="7.79352"
                           zFract="0.3439196"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39571"
                           xFract="0.43876638"
                           y3="1.96037"
                           yFract="0.43708307"
                           z3="9.93294"
                           zFract="0.45526166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54894"
                           xFract="0.69906142"
                           y3="3.36487"
                           yFract="0.75022965"
                           z3="12.94322"
                           zFract="0.58863628"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16983"
                           xFract="0.81379984"
                           y3="3.41257"
                           yFract="0.76086482"
                           z3="12.5489"
                           zFract="0.56817301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <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="1.06359"
                           xFract="0.13744065"
                           y3="0.61391"
                           yFract="0.13687705"
                           z3="5.41337"
                           zFract="0.25114388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36194"
                           xFract="0.1395179"
                           y3="2.85528"
                           yFract="0.63661173"
                           z3="5.50986"
                           zFract="0.2482036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65344"
                           xFract="0.63709105"
                           y3="0.6233"
                           yFract="0.13897064"
                           z3="5.50913"
                           zFract="0.2481702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93647"
                           xFract="0.63719717"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.6666"
                           zFract="0.24816421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22058"
                           xFract="0.28676539"
                           y3="1.2834"
                           yFract="0.28614619"
                           z3="7.56908"
                           zFract="0.34832809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51938"
                           xFract="0.28666952"
                           y3="3.54512"
                           yFract="0.79041809"
                           z3="7.72774"
                           zFract="0.34828382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82945"
                           xFract="0.79122908"
                           y3="1.28256"
                           yFract="0.2859589"
                           z3="7.72556"
                           zFract="0.34817954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11173"
                           xFract="0.78888344"
                           y3="3.53578"
                           yFract="0.78833565"
                           z3="7.7938"
                           zFract="0.34393387"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39505"
                           xFract="0.43865433"
                           y3="1.96023"
                           yFract="0.43705185"
                           z3="9.93329"
                           zFract="0.4552803"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54682"
                           xFract="0.69870043"
                           y3="3.36443"
                           yFract="0.75013155"
                           z3="12.9448"
                           zFract="0.58871763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16708"
                           xFract="0.81332927"
                           y3="3.41202"
                           yFract="0.76074219"
                           z3="12.54997"
                           zFract="0.56823231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.202">
                  <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="1.06321"
                           xFract="0.13738828"
                           y3="0.61372"
                           yFract="0.13683469"
                           z3="5.41347"
                           zFract="0.25115001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36196"
                           xFract="0.13954064"
                           y3="2.85511"
                           yFract="0.63657383"
                           z3="5.5099"
                           zFract="0.24820572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63703935"
                           y3="0.6234"
                           yFract="0.13899294"
                           z3="5.50903"
                           zFract="0.24816592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93631"
                           xFract="0.63718068"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.66666"
                           zFract="0.24816772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22021"
                           xFract="0.28671385"
                           y3="1.28322"
                           yFract="0.28610606"
                           z3="7.5690"
                           zFract="0.34832569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51926"
                           xFract="0.28664299"
                           y3="3.54515"
                           yFract="0.79042478"
                           z3="7.72773"
                           zFract="0.34828365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82945"
                           xFract="0.79124574"
                           y3="1.28241"
                           yFract="0.28592546"
                           z3="7.72545"
                           zFract="0.3481746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11166"
                           xFract="0.78888435"
                           y3="3.53565"
                           yFract="0.78830667"
                           z3="7.79391"
                           zFract="0.34393947"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3948"
                           xFract="0.43861266"
                           y3="1.96017"
                           yFract="0.43703847"
                           z3="9.93342"
                           zFract="0.45528725"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5460"
                           xFract="0.69855967"
                           y3="3.36427"
                           yFract="0.75009587"
                           z3="12.9454"
                           zFract="0.58874856"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16602"
                           xFract="0.81314877"
                           y3="3.4118"
                           yFract="0.76069314"
                           z3="12.55039"
                           zFract="0.56825554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.203">
                  <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="1.06321"
                           xFract="0.13739051"
                           y3="0.6137"
                           yFract="0.13683023"
                           z3="5.41339"
                           zFract="0.25114627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36188"
                           xFract="0.13952184"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.5099"
                           zFract="0.2482059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63704823"
                           y3="0.62332"
                           yFract="0.1389751"
                           z3="5.50904"
                           zFract="0.24816653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93634"
                           xFract="0.63718315"
                           y3="2.85565"
                           yFract="0.63669422"
                           z3="5.6667"
                           zFract="0.24816947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22028"
                           xFract="0.28672516"
                           y3="1.28324"
                           yFract="0.28611052"
                           z3="7.56903"
                           zFract="0.34832687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51929"
                           xFract="0.2866599"
                           y3="3.54505"
                           yFract="0.79040249"
                           z3="7.72774"
                           zFract="0.3482842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82936"
                           xFract="0.79122057"
                           y3="1.28248"
                           yFract="0.28594107"
                           z3="7.72549"
                           zFract="0.34817663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11163"
                           xFract="0.78887966"
                           y3="3.53564"
                           yFract="0.78830444"
                           z3="7.79386"
                           zFract="0.34393722"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39478"
                           xFract="0.43860769"
                           y3="1.96018"
                           yFract="0.4370407"
                           z3="9.93334"
                           zFract="0.45528352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54608"
                           xFract="0.69857514"
                           y3="3.36427"
                           yFract="0.75009587"
                           z3="12.94535"
                           zFract="0.58874597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16582"
                           xFract="0.81311233"
                           y3="3.41178"
                           yFract="0.76068868"
                           z3="12.55049"
                           zFract="0.56826087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <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="1.0632"
                           xFract="0.13739302"
                           y3="0.61366"
                           yFract="0.13682131"
                           z3="5.41324"
                           zFract="0.25113929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36172"
                           xFract="0.13948425"
                           y3="2.8552"
                           yFract="0.63659389"
                           z3="5.50988"
                           zFract="0.24820531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65321"
                           xFract="0.63706213"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="5.50906"
                           zFract="0.2481678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93639"
                           xFract="0.63718837"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.66678"
                           zFract="0.24817303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22039"
                           xFract="0.28674199"
                           y3="1.28328"
                           yFract="0.28611943"
                           z3="7.56909"
                           zFract="0.34832931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51933"
                           xFract="0.28668762"
                           y3="3.54487"
                           yFract="0.79036235"
                           z3="7.72775"
                           zFract="0.34828485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8292"
                           xFract="0.7911752"
                           y3="1.28261"
                           yFract="0.28597005"
                           z3="7.72557"
                           zFract="0.34818065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11156"
                           xFract="0.78886724"
                           y3="3.53563"
                           yFract="0.78830221"
                           z3="7.79374"
                           zFract="0.34393178"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39474"
                           xFract="0.43859773"
                           y3="1.9602"
                           yFract="0.43704516"
                           z3="9.9332"
                           zFract="0.455277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54624"
                           xFract="0.69860718"
                           y3="3.36426"
                           yFract="0.75009364"
                           z3="12.94526"
                           zFract="0.58874128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16544"
                           xFract="0.81304553"
                           y3="3.41172"
                           yFract="0.7606753"
                           z3="12.55068"
                           zFract="0.56827102"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <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="1.06319"
                           xFract="0.13739441"
                           y3="0.61363"
                           yFract="0.13681462"
                           z3="5.41313"
                           zFract="0.25113418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3616"
                           xFract="0.1394555"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.50987"
                           zFract="0.24820511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65321"
                           xFract="0.63707546"
                           y3="0.62304"
                           yFract="0.13891267"
                           z3="5.50908"
                           zFract="0.24816894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93643"
                           xFract="0.63719277"
                           y3="2.85572"
                           yFract="0.63670983"
                           z3="5.66683"
                           zFract="0.24817522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22048"
                           xFract="0.28675606"
                           y3="1.28331"
                           yFract="0.28612612"
                           z3="7.56914"
                           zFract="0.34833136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51937"
                           xFract="0.28671201"
                           y3="3.54472"
                           yFract="0.79032891"
                           z3="7.72775"
                           zFract="0.34828499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82907"
                           xFract="0.79113785"
                           y3="1.28272"
                           yFract="0.28599458"
                           z3="7.72564"
                           zFract="0.34818414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11152"
                           xFract="0.78886061"
                           y3="3.53562"
                           yFract="0.78829998"
                           z3="7.79365"
                           zFract="0.34392767"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39471"
                           xFract="0.43859082"
                           y3="1.96021"
                           yFract="0.43704739"
                           z3="9.93309"
                           zFract="0.45527188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54614"
                           xFract="0.69858896"
                           y3="3.36425"
                           yFract="0.75009141"
                           z3="12.94534"
                           zFract="0.58874536"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16538"
                           xFract="0.81303615"
                           y3="3.4117"
                           yFract="0.76067084"
                           z3="12.55068"
                           zFract="0.56827123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06318"
                           xFract="0.13740137"
                           y3="0.61355"
                           yFract="0.13679679"
                           z3="5.41279"
                           zFract="0.25111832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36122"
                           xFract="0.13936648"
                           y3="2.85539"
                           yFract="0.63663625"
                           z3="5.50983"
                           zFract="0.24820408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65318"
                           xFract="0.63711076"
                           y3="0.62267"
                           yFract="0.13883018"
                           z3="5.50915"
                           zFract="0.24817294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93655"
                           xFract="0.63720598"
                           y3="2.85581"
                           yFract="0.6367299"
                           z3="5.66698"
                           zFract="0.24818179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22076"
                           xFract="0.28679908"
                           y3="1.28341"
                           yFract="0.28614842"
                           z3="7.56927"
                           zFract="0.34833651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51949"
                           xFract="0.28678297"
                           y3="3.54429"
                           yFract="0.79023304"
                           z3="7.72776"
                           zFract="0.34828583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82869"
                           xFract="0.79103106"
                           y3="1.28302"
                           yFract="0.28606147"
                           z3="7.72583"
                           zFract="0.34819369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11137"
                           xFract="0.78883606"
                           y3="3.53558"
                           yFract="0.78829106"
                           z3="7.79339"
                           zFract="0.34391591"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39461"
                           xFract="0.43856594"
                           y3="1.96026"
                           yFract="0.43705854"
                           z3="9.93275"
                           zFract="0.45525606"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.54584"
                           xFract="0.69853652"
                           y3="3.3642"
                           yFract="0.75008027"
                           z3="12.94556"
                           zFract="0.58875668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16521"
                           xFract="0.81300995"
                           y3="3.41164"
                           yFract="0.76065746"
                           z3="12.55067"
                           zFract="0.56827135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06318"
                           xFract="0.13740581"
                           y3="0.61351"
                           yFract="0.13678787"
                           z3="5.41263"
                           zFract="0.25111084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36105"
                           xFract="0.13932695"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.50981"
                           zFract="0.24820353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65317"
                           xFract="0.63712659"
                           y3="0.62251"
                           yFract="0.1387945"
                           z3="5.50918"
                           zFract="0.24817465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93661"
                           xFract="0.63721313"
                           y3="2.85585"
                           yFract="0.63673882"
                           z3="5.66705"
                           zFract="0.24818485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22088"
                           xFract="0.28681784"
                           y3="1.28345"
                           yFract="0.28615734"
                           z3="7.56933"
                           zFract="0.34833893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51954"
                           xFract="0.28681374"
                           y3="3.5441"
                           yFract="0.79019067"
                           z3="7.72777"
                           zFract="0.34828648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82852"
                           xFract="0.79098265"
                           y3="1.28316"
                           yFract="0.28609268"
                           z3="7.72591"
                           zFract="0.34819772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11131"
                           xFract="0.78882557"
                           y3="3.53557"
                           yFract="0.78828883"
                           z3="7.79327"
                           zFract="0.34391044"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39456"
                           xFract="0.43855405"
                           y3="1.96028"
                           yFract="0.437063"
                           z3="9.9326"
                           zFract="0.45524909"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.5457"
                           xFract="0.69851278"
                           y3="3.36417"
                           yFract="0.75007358"
                           z3="12.94565"
                           zFract="0.58876138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16513"
                           xFract="0.81299781"
                           y3="3.41161"
                           yFract="0.76065077"
                           z3="12.55067"
                           zFract="0.56827163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I">
                     <atomArray count="2 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.94297644</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.92709324</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.93768204</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8706</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2379929E-06</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="1.06318"
                        xFract="0.13740581"
                        y3="0.61351"
                        yFract="0.13678787"
                        z3="5.41263"
                        zFract="0.25111084"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36105"
                        xFract="0.13932695"
                        y3="2.85545"
                        yFract="0.63664963"
                        z3="5.50981"
                        zFract="0.24820353"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65317"
                        xFract="0.63712659"
                        y3="0.62251"
                        yFract="0.1387945"
                        z3="5.50918"
                        zFract="0.24817465"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93661"
                        xFract="0.63721313"
                        y3="2.85585"
                        yFract="0.63673882"
                        z3="5.66705"
                        zFract="0.24818485"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22088"
                        xFract="0.28681784"
                        y3="1.28345"
                        yFract="0.28615734"
                        z3="7.56933"
                        zFract="0.34833893"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51954"
                        xFract="0.28681374"
                        y3="3.5441"
                        yFract="0.79019067"
                        z3="7.72777"
                        zFract="0.34828648"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82852"
                        xFract="0.79098265"
                        y3="1.28316"
                        yFract="0.28609268"
                        z3="7.72591"
                        zFract="0.34819772"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11131"
                        xFract="0.78882557"
                        y3="3.53557"
                        yFract="0.78828883"
                        z3="7.79327"
                        zFract="0.34391044"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.39456"
                        xFract="0.43855405"
                        y3="1.96028"
                        yFract="0.437063"
                        z3="9.9326"
                        zFract="0.45524909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.5457"
                        xFract="0.69851278"
                        y3="3.36417"
                        yFract="0.75007358"
                        z3="12.94565"
                        zFract="0.58876138"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.16513"
                        xFract="0.81299781"
                        y3="3.41161"
                        yFract="0.76065077"
                        z3="12.55067"
                        zFract="0.56827163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I">
                  <atomArray count="2 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
