<?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">2025-08-21T12:25:14.000</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="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="9.98161251"
                        zFract="0.44980769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161246"
                        zFract="0.38075379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75816377"
                        xFract="0.43120912"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38825612"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I2">
                  <atomArray count="2 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</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="1.05899059"
                        xFract="0.1371177"
                        y3="0.60881149"
                        yFract="0.13574029"
                        z3="5.40690641"
                        zFract="0.25086091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3666629"
                        xFract="0.14002001"
                        y3="2.85898027"
                        yFract="0.63743674"
                        z3="5.49684534"
                        zFract="0.24757016"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64690742"
                        xFract="0.63601176"
                        y3="0.62164647"
                        yFract="0.13860197"
                        z3="5.54380984"
                        zFract="0.24982695"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92310422"
                        xFract="0.63416868"
                        y3="2.85975225"
                        yFract="0.63760886"
                        z3="5.65337462"
                        zFract="0.24757252"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24799064"
                        xFract="0.29441267"
                        y3="1.26225867"
                        yFract="0.28143253"
                        z3="7.61527093"
                        zFract="0.35046219"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51505326"
                        xFract="0.28730389"
                        y3="3.5318765"
                        yFract="0.78746533"
                        z3="7.73132297"
                        zFract="0.34848736"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78535868"
                        xFract="0.78501109"
                        y3="1.26179558"
                        yFract="0.28132928"
                        z3="7.77168931"
                        zFract="0.35051642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10598293"
                        xFract="0.7880687"
                        y3="3.53311184"
                        yFract="0.78774076"
                        z3="7.80678326"
                        zFract="0.34456706"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.36984921"
                        xFract="0.41706159"
                        y3="2.11078251"
                        yFract="0.47061896"
                        z3="10.04389383"
                        zFract="0.4603165"/>
                  <atom elementType="I"
                        id="a18"
                        x3="6.05816378"
                        xFract="0.94908625"
                        y3="2.00007593"
                        yFract="0.44593588"
                        z3="9.98161245"
                        zFract="0.44980769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35816378"
                        xFract="0.93386469"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38075379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75816378"
                        xFract="0.43120912"
                        y3="4.40007594"
                        yFract="0.98103862"
                        z3="8.68161244"
                        zFract="0.38825612"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I2">
                  <atomArray count="2 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</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">192.0000</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 2 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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05899"
                           xFract="0.13711775"
                           y3="0.60881"
                           yFract="0.13573996"
                           z3="5.40691"
                           zFract="0.25086108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.14001948"
                           y3="2.85898"
                           yFract="0.63743668"
                           z3="5.49685"
                           zFract="0.24757039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64691"
                           xFract="0.63601187"
                           y3="0.62165"
                           yFract="0.13860276"
                           z3="5.54381"
                           zFract="0.24982694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9231"
                           xFract="0.63416811"
                           y3="2.85975"
                           yFract="0.63760836"
                           z3="5.65337"
                           zFract="0.24757232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24799"
                           xFract="0.2944124"
                           y3="1.26226"
                           yFract="0.28143283"
                           z3="7.61527"
                           zFract="0.35046215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.28730287"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.73132"
                           zFract="0.34848722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78536"
                           xFract="0.78501085"
                           y3="1.2618"
                           yFract="0.28133027"
                           z3="7.77169"
                           zFract="0.35051644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10598"
                           xFract="0.78806834"
                           y3="3.53311"
                           yFract="0.78774035"
                           z3="7.80678"
                           zFract="0.34456692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36985"
                           xFract="0.41706202"
                           y3="2.11078"
                           yFract="0.4706184"
                           z3="10.04389"
                           zFract="0.46031632"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.05816"
                           xFract="0.94908507"
                           y3="2.00008"
                           yFract="0.44593679"
                           z3="9.98161"
                           zFract="0.44980758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35816"
                           xFract="0.93386351"
                           y3="4.40008"
                           yFract="0.98103953"
                           z3="8.68161"
                           zFract="0.38075368"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75816"
                           xFract="0.43120794"
                           y3="4.40008"
                           yFract="0.98103953"
                           z3="8.68161"
                           zFract="0.38825601"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05937"
                           xFract="0.13694244"
                           y3="0.61105"
                           yFract="0.13623939"
                           z3="5.40197"
                           zFract="0.25062333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36569"
                           xFract="0.14003741"
                           y3="2.85713"
                           yFract="0.6370242"
                           z3="5.49811"
                           zFract="0.24763569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64697"
                           xFract="0.63584021"
                           y3="0.6233"
                           yFract="0.13897064"
                           z3="5.53947"
                           zFract="0.24961939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92403"
                           xFract="0.63454116"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.65473"
                           zFract="0.24763666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24941"
                           xFract="0.29399723"
                           y3="1.26847"
                           yFract="0.28281741"
                           z3="7.59895"
                           zFract="0.3496782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51791"
                           xFract="0.28789022"
                           y3="3.53157"
                           yFract="0.78739699"
                           z3="7.72672"
                           zFract="0.3482626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78589"
                           xFract="0.7834174"
                           y3="1.27707"
                           yFract="0.28473486"
                           z3="7.7551"
                           zFract="0.3497072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1042"
                           xFract="0.78762092"
                           y3="3.53404"
                           yFract="0.7879477"
                           z3="7.80503"
                           zFract="0.34448799"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39463"
                           xFract="0.42149621"
                           y3="2.11399"
                           yFract="0.4713341"
                           z3="10.06568"
                           zFract="0.46126685"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.02969"
                           xFract="0.94349658"
                           y3="2.00084"
                           yFract="0.44610624"
                           z3="9.99927"
                           zFract="0.45072112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35716"
                           xFract="0.93541608"
                           y3="4.38436"
                           yFract="0.9775346"
                           z3="8.68818"
                           zFract="0.38109259"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75937"
                           xFract="0.43262357"
                           y3="4.38944"
                           yFract="0.97866724"
                           z3="8.68172"
                           zFract="0.38827547"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06018"
                           xFract="0.13656371"
                           y3="0.61587"
                           yFract="0.13731405"
                           z3="5.39132"
                           zFract="0.2501108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36359"
                           xFract="0.14007567"
                           y3="2.85313"
                           yFract="0.63613237"
                           z3="5.50085"
                           zFract="0.24777762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6471"
                           xFract="0.63546885"
                           y3="0.62687"
                           yFract="0.13976661"
                           z3="5.53009"
                           zFract="0.24917079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92602"
                           xFract="0.63534237"
                           y3="2.85426"
                           yFract="0.63638431"
                           z3="5.65765"
                           zFract="0.24777486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25248"
                           xFract="0.2931014"
                           y3="1.28188"
                           yFract="0.28580729"
                           z3="7.56372"
                           zFract="0.34798586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52407"
                           xFract="0.28915554"
                           y3="3.5309"
                           yFract="0.78724761"
                           z3="7.7168"
                           zFract="0.34777822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78705"
                           xFract="0.77997994"
                           y3="1.31004"
                           yFract="0.29208583"
                           z3="7.7193"
                           zFract="0.34796083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10036"
                           xFract="0.78665531"
                           y3="3.53605"
                           yFract="0.78839585"
                           z3="7.80123"
                           zFract="0.34431654"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44811"
                           xFract="0.43106689"
                           y3="2.12091"
                           yFract="0.47287698"
                           z3="10.11269"
                           zFract="0.46331747"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.96822"
                           xFract="0.93142939"
                           y3="2.00249"
                           yFract="0.44647412"
                           z3="10.03737"
                           zFract="0.45269213"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35499"
                           xFract="0.93876267"
                           y3="4.35045"
                           yFract="0.96997405"
                           z3="8.70237"
                           zFract="0.38182454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76198"
                           xFract="0.43567704"
                           y3="4.36649"
                           yFract="0.97355032"
                           z3="8.68195"
                           zFract="0.38831712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06085"
                           xFract="0.13628454"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.38038"
                           zFract="0.2495869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36175"
                           xFract="0.14002981"
                           y3="2.85034"
                           yFract="0.63551031"
                           z3="5.50253"
                           zFract="0.2478668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64749"
                           xFract="0.6352666"
                           y3="0.62937"
                           yFract="0.140324"
                           z3="5.52035"
                           zFract="0.24870625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92784"
                           xFract="0.63595522"
                           y3="2.85191"
                           yFract="0.63586036"
                           z3="5.65901"
                           zFract="0.24783766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25329"
                           xFract="0.29227399"
                           y3="1.29074"
                           yFract="0.28778271"
                           z3="7.53924"
                           zFract="0.3468145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52737"
                           xFract="0.28962804"
                           y3="3.53239"
                           yFract="0.78757982"
                           z3="7.70936"
                           zFract="0.34741542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78914"
                           xFract="0.77852815"
                           y3="1.32675"
                           yFract="0.29581148"
                           z3="7.6922"
                           zFract="0.34664914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09878"
                           xFract="0.78598223"
                           y3="3.53936"
                           yFract="0.78913385"
                           z3="7.80026"
                           zFract="0.34426984"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43235"
                           xFract="0.42736476"
                           y3="2.12681"
                           yFract="0.47419244"
                           z3="10.15193"
                           zFract="0.46520325"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.97789"
                           xFract="0.93340772"
                           y3="2.00151"
                           yFract="0.44625562"
                           z3="10.07305"
                           zFract="0.45434817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35288"
                           xFract="0.94063486"
                           y3="4.32992"
                           yFract="0.96539669"
                           z3="8.70953"
                           zFract="0.3822025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76442"
                           xFract="0.4379091"
                           y3="4.35064"
                           yFract="0.97001641"
                           z3="8.67878"
                           zFract="0.38818708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06288"
                           xFract="0.13544976"
                           y3="0.6306"
                           yFract="0.14059824"
                           z3="5.34755"
                           zFract="0.24801467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35625"
                           xFract="0.13989609"
                           y3="2.84197"
                           yFract="0.63364414"
                           z3="5.50755"
                           zFract="0.24813334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64866"
                           xFract="0.63465871"
                           y3="0.63688"
                           yFract="0.14199843"
                           z3="5.49114"
                           zFract="0.24731309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93328"
                           xFract="0.63778992"
                           y3="2.84486"
                           yFract="0.63428849"
                           z3="5.66309"
                           zFract="0.24802611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25572"
                           xFract="0.28979063"
                           y3="1.31733"
                           yFract="0.29371121"
                           z3="7.46581"
                           zFract="0.34330089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53727"
                           xFract="0.29104444"
                           y3="3.53687"
                           yFract="0.78857868"
                           z3="7.68704"
                           zFract="0.34632699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7954"
                           xFract="0.77416751"
                           y3="1.37691"
                           yFract="0.30699513"
                           z3="7.61089"
                           zFract="0.34271357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09405"
                           xFract="0.78396271"
                           y3="3.54931"
                           yFract="0.79135229"
                           z3="7.79734"
                           zFract="0.34412919"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38507"
                           xFract="0.41625725"
                           y3="2.14452"
                           yFract="0.47814105"
                           z3="10.26966"
                           zFract="0.47086102"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.00689"
                           xFract="0.93934301"
                           y3="1.99855"
                           yFract="0.44559566"
                           z3="10.18007"
                           zFract="0.45931538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34654"
                           xFract="0.94625058"
                           y3="4.26832"
                           yFract="0.95166239"
                           z3="8.73103"
                           zFract="0.38333739"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77173"
                           xFract="0.44460667"
                           y3="4.30306"
                           yFract="0.959408"
                           z3="8.66927"
                           zFract="0.38779706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06327"
                           xFract="0.13528859"
                           y3="0.63273"
                           yFract="0.14107315"
                           z3="5.34122"
                           zFract="0.24771153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35519"
                           xFract="0.13986997"
                           y3="2.84036"
                           yFract="0.63328517"
                           z3="5.50852"
                           zFract="0.24818482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64888"
                           xFract="0.63454132"
                           y3="0.63832"
                           yFract="0.14231949"
                           z3="5.4855"
                           zFract="0.24704413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93433"
                           xFract="0.63814396"
                           y3="2.8435"
                           yFract="0.63398527"
                           z3="5.66388"
                           zFract="0.2480626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25618"
                           xFract="0.28930982"
                           y3="1.32246"
                           yFract="0.29485499"
                           z3="7.45164"
                           zFract="0.34262289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53918"
                           xFract="0.29131819"
                           y3="3.53773"
                           yFract="0.78877042"
                           z3="7.68273"
                           zFract="0.34611683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79661"
                           xFract="0.77332746"
                           y3="1.38658"
                           yFract="0.30915115"
                           z3="7.59521"
                           zFract="0.34195462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09313"
                           xFract="0.78357161"
                           y3="3.55123"
                           yFract="0.79178038"
                           z3="7.79678"
                           zFract="0.34410224"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37595"
                           xFract="0.41411426"
                           y3="2.14794"
                           yFract="0.47890357"
                           z3="10.29237"
                           zFract="0.47195239"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.01248"
                           xFract="0.94048703"
                           y3="1.99798"
                           yFract="0.44546857"
                           z3="10.20071"
                           zFract="0.46027337"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34531"
                           xFract="0.94733221"
                           y3="4.25644"
                           yFract="0.94901363"
                           z3="8.73518"
                           zFract="0.38355645"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77314"
                           xFract="0.44589882"
                           y3="4.29388"
                           yFract="0.95736123"
                           z3="8.66744"
                           zFract="0.38772204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06392"
                           xFract="0.1353976"
                           y3="0.63288"
                           yFract="0.14110659"
                           z3="5.32286"
                           zFract="0.24684374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35379"
                           xFract="0.13930722"
                           y3="2.84299"
                           yFract="0.63387156"
                           z3="5.50558"
                           zFract="0.24804585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65011"
                           xFract="0.63490128"
                           y3="0.63722"
                           yFract="0.14207424"
                           z3="5.46921"
                           zFract="0.24627435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93679"
                           xFract="0.63815753"
                           y3="2.84766"
                           yFract="0.63491278"
                           z3="5.65661"
                           zFract="0.24770577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25228"
                           xFract="0.28849586"
                           y3="1.3230"
                           yFract="0.29497539"
                           z3="7.43802"
                           zFract="0.34199106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53737"
                           xFract="0.2899476"
                           y3="3.54692"
                           yFract="0.79081942"
                           z3="7.67966"
                           zFract="0.34596195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80181"
                           xFract="0.77500137"
                           y3="1.38056"
                           yFract="0.30780893"
                           z3="7.58234"
                           zFract="0.34134286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09565"
                           xFract="0.78310367"
                           y3="3.55983"
                           yFract="0.79369783"
                           z3="7.8045"
                           zFract="0.3444446"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38654"
                           xFract="0.41514428"
                           y3="2.1571"
                           yFract="0.48094588"
                           z3="10.34921"
                           zFract="0.47458652"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.99416"
                           xFract="0.93787705"
                           y3="1.98959"
                           yFract="0.44359794"
                           z3="10.23653"
                           zFract="0.46202914"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34375"
                           xFract="0.94808348"
                           y3="4.24696"
                           yFract="0.94689997"
                           z3="8.73292"
                           zFract="0.38347023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77672"
                           xFract="0.44772044"
                           y3="4.28371"
                           yFract="0.95509373"
                           z3="8.65391"
                           zFract="0.38709076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06588"
                           xFract="0.13572654"
                           y3="0.63333"
                           yFract="0.14120692"
                           z3="5.26778"
                           zFract="0.24424033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34958"
                           xFract="0.1376148"
                           y3="2.8509"
                           yFract="0.63563517"
                           z3="5.49678"
                           zFract="0.24762987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65381"
                           xFract="0.6359831"
                           y3="0.63392"
                           yFract="0.14133847"
                           z3="5.42035"
                           zFract="0.24396545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94416"
                           xFract="0.63819853"
                           y3="2.86012"
                           yFract="0.63769085"
                           z3="5.63479"
                           zFract="0.24663489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24055"
                           xFract="0.28604819"
                           y3="1.32462"
                           yFract="0.29533658"
                           z3="7.39716"
                           zFract="0.34009567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53196"
                           xFract="0.2858397"
                           y3="3.57449"
                           yFract="0.79696641"
                           z3="7.67043"
                           zFract="0.34549633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81743"
                           xFract="0.78002917"
                           y3="1.36248"
                           yFract="0.30377783"
                           z3="7.54375"
                           zFract="0.33950848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1032"
                           xFract="0.78169789"
                           y3="3.58563"
                           yFract="0.79945018"
                           z3="7.82766"
                           zFract="0.34547171"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4183"
                           xFract="0.41823353"
                           y3="2.18457"
                           yFract="0.48707058"
                           z3="10.51975"
                           zFract="0.48248989"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.9392"
                           xFract="0.93004934"
                           y3="1.9644"
                           yFract="0.43798159"
                           z3="10.34399"
                           zFract="0.46729649"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33906"
                           xFract="0.9503376"
                           y3="4.2185"
                           yFract="0.94055454"
                           z3="8.72614"
                           zFract="0.38321162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78746"
                           xFract="0.45318419"
                           y3="4.25321"
                           yFract="0.94829347"
                           z3="8.6133"
                           zFract="0.38519596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06624"
                           xFract="0.1358439"
                           y3="0.6329"
                           yFract="0.14111105"
                           z3="5.25672"
                           zFract="0.24371853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34898"
                           xFract="0.13720893"
                           y3="2.85351"
                           yFract="0.63621709"
                           z3="5.49451"
                           zFract="0.24752021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65454"
                           xFract="0.6362353"
                           y3="0.63292"
                           yFract="0.14111551"
                           z3="5.41107"
                           zFract="0.24352747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94549"
                           xFract="0.6380725"
                           y3="2.86357"
                           yFract="0.63846006"
                           z3="5.63033"
                           zFract="0.24641501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23805"
                           xFract="0.28561929"
                           y3="1.32413"
                           yFract="0.29522733"
                           z3="7.39104"
                           zFract="0.33981515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53059"
                           xFract="0.28504841"
                           y3="3.57923"
                           yFract="0.79802324"
                           z3="7.66811"
                           zFract="0.34538298"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82065"
                           xFract="0.78130918"
                           y3="1.35656"
                           yFract="0.30245791"
                           z3="7.53805"
                           zFract="0.33924032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10498"
                           xFract="0.78160332"
                           y3="3.58958"
                           yFract="0.80033087"
                           z3="7.83195"
                           zFract="0.34566225"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41154"
                           xFract="0.41604035"
                           y3="2.19255"
                           yFract="0.4888498"
                           z3="10.55944"
                           zFract="0.48436743"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.94096"
                           xFract="0.93130364"
                           y3="1.95617"
                           yFract="0.43614664"
                           z3="10.36438"
                           zFract="0.46826654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33859"
                           xFract="0.95060214"
                           y3="4.2153"
                           yFract="0.93984107"
                           z3="8.72457"
                           zFract="0.3831443"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78912"
                           xFract="0.45398268"
                           y3="4.24891"
                           yFract="0.94733474"
                           z3="8.6046"
                           zFract="0.38478815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06732"
                           xFract="0.13619707"
                           y3="0.6316"
                           yFract="0.1408212"
                           z3="5.22353"
                           zFract="0.24215269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34719"
                           xFract="0.13599548"
                           y3="2.86132"
                           yFract="0.6379584"
                           z3="5.48771"
                           zFract="0.24719171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65671"
                           xFract="0.63698801"
                           y3="0.62992"
                           yFract="0.14044663"
                           z3="5.38323"
                           zFract="0.24221357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94948"
                           xFract="0.63769661"
                           y3="2.8739"
                           yFract="0.64076323"
                           z3="5.61695"
                           zFract="0.24575538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23054"
                           xFract="0.28433065"
                           y3="1.32266"
                           yFract="0.29489958"
                           z3="7.37269"
                           zFract="0.33897408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52648"
                           xFract="0.28267341"
                           y3="3.59346"
                           yFract="0.80119595"
                           z3="7.66116"
                           zFract="0.34504338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83031"
                           xFract="0.78515032"
                           y3="1.33879"
                           yFract="0.29849592"
                           z3="7.52098"
                           zFract="0.33843728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11032"
                           xFract="0.78132073"
                           y3="3.60142"
                           yFract="0.80297071"
                           z3="7.84482"
                           zFract="0.34623388"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39123"
                           xFract="0.4094539"
                           y3="2.2165"
                           yFract="0.49418968"
                           z3="10.67853"
                           zFract="0.49000108"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.94626"
                           xFract="0.93507152"
                           y3="1.93147"
                           yFract="0.43063954"
                           z3="10.42556"
                           zFract="0.47117711"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33717"
                           xFract="0.95139381"
                           y3="4.2057"
                           yFract="0.93770066"
                           z3="8.71987"
                           zFract="0.38294282"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79408"
                           xFract="0.45637541"
                           y3="4.2360"
                           yFract="0.94445634"
                           z3="8.57849"
                           zFract="0.38356433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06947"
                           xFract="0.13690149"
                           y3="0.6290"
                           yFract="0.14024151"
                           z3="5.15715"
                           zFract="0.23902104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34359"
                           xFract="0.1335647"
                           y3="2.87694"
                           yFract="0.64144103"
                           z3="5.47412"
                           zFract="0.24653525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66107"
                           xFract="0.63849618"
                           y3="0.62393"
                           yFract="0.13911111"
                           z3="5.32755"
                           zFract="0.23958571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95747"
                           xFract="0.63694676"
                           y3="2.89456"
                           yFract="0.64536958"
                           z3="5.5902"
                           zFract="0.24443657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21552"
                           xFract="0.28175337"
                           y3="1.31972"
                           yFract="0.29424408"
                           z3="7.33599"
                           zFract="0.33729194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51827"
                           xFract="0.27792646"
                           y3="3.62191"
                           yFract="0.80753915"
                           z3="7.64724"
                           zFract="0.34436323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84964"
                           xFract="0.79283563"
                           y3="1.30324"
                           yFract="0.29056971"
                           z3="7.48682"
                           zFract="0.33683025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12099"
                           xFract="0.78075359"
                           y3="3.6251"
                           yFract="0.80825039"
                           z3="7.87057"
                           zFract="0.34737765"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35063"
                           xFract="0.39628597"
                           y3="2.26439"
                           yFract="0.50486721"
                           z3="10.91672"
                           zFract="0.50126881"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.95685"
                           xFract="0.94260424"
                           y3="1.88208"
                           yFract="0.41962757"
                           z3="10.54791"
                           zFract="0.47699779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33435"
                           xFract="0.95298101"
                           y3="4.1865"
                           yFract="0.93341984"
                           z3="8.71048"
                           zFract="0.38254029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8040"
                           xFract="0.46115864"
                           y3="4.2102"
                           yFract="0.93870398"
                           z3="8.52627"
                           zFract="0.38111664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06953"
                           xFract="0.13690199"
                           y3="0.6291"
                           yFract="0.14026381"
                           z3="5.15994"
                           zFract="0.23915225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34443"
                           xFract="0.13344611"
                           y3="2.87947"
                           yFract="0.64200512"
                           z3="5.47344"
                           zFract="0.24649654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66072"
                           xFract="0.63828858"
                           y3="0.62519"
                           yFract="0.13939203"
                           z3="5.33213"
                           zFract="0.23980056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95643"
                           xFract="0.63665129"
                           y3="2.89541"
                           yFract="0.64555909"
                           z3="5.59389"
                           zFract="0.24461213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2172"
                           xFract="0.28201041"
                           y3="1.32033"
                           yFract="0.29438008"
                           z3="7.33411"
                           zFract="0.33719743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52016"
                           xFract="0.27916258"
                           y3="3.61407"
                           yFract="0.80579115"
                           z3="7.63895"
                           zFract="0.34398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84867"
                           xFract="0.7926903"
                           y3="1.30286"
                           yFract="0.29048498"
                           z3="7.48406"
                           zFract="0.33670355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12071"
                           xFract="0.78187117"
                           y3="3.61455"
                           yFract="0.80589817"
                           z3="7.86252"
                           zFract="0.34701652"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34041"
                           xFract="0.39254981"
                           y3="2.28024"
                           yFract="0.50840111"
                           z3="10.97012"
                           zFract="0.50378962"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.96211"
                           xFract="0.94550699"
                           y3="1.8651"
                           yFract="0.41584172"
                           z3="10.55696"
                           zFract="0.47743768"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33882"
                           xFract="0.95314106"
                           y3="4.19284"
                           yFract="0.9348334"
                           z3="8.71699"
                           zFract="0.38282375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79905"
                           xFract="0.45971632"
                           y3="4.21457"
                           yFract="0.93967831"
                           z3="8.52526"
                           zFract="0.381076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06971"
                           xFract="0.13690236"
                           y3="0.62941"
                           yFract="0.14033292"
                           z3="5.16833"
                           zFract="0.2395468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34696"
                           xFract="0.13309227"
                           y3="2.88706"
                           yFract="0.64369738"
                           z3="5.4714"
                           zFract="0.24638038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65968"
                           xFract="0.63766548"
                           y3="0.62899"
                           yFract="0.14023928"
                           z3="5.34586"
                           zFract="0.24044458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95332"
                           xFract="0.63576794"
                           y3="2.89795"
                           yFract="0.64612541"
                           z3="5.60497"
                           zFract="0.24513928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22222"
                           xFract="0.2827799"
                           y3="1.32214"
                           yFract="0.29478364"
                           z3="7.32845"
                           zFract="0.33691305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52583"
                           xFract="0.28287316"
                           y3="3.59053"
                           yFract="0.80054268"
                           z3="7.61407"
                           zFract="0.34282988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84579"
                           xFract="0.79226346"
                           y3="1.30169"
                           yFract="0.29022412"
                           z3="7.47578"
                           zFract="0.33632341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11984"
                           xFract="0.78521809"
                           y3="3.5829"
                           yFract="0.7988415"
                           z3="7.83837"
                           zFract="0.34593323"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30975"
                           xFract="0.38134355"
                           y3="2.32777"
                           yFract="0.51899838"
                           z3="11.13034"
                           zFract="0.51135302"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.97788"
                           xFract="0.9542133"
                           y3="1.81416"
                           yFract="0.40448416"
                           z3="10.5841"
                           zFract="0.47875689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35225"
                           xFract="0.9536284"
                           y3="4.21183"
                           yFract="0.93906741"
                           z3="8.73652"
                           zFract="0.38367411"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78421"
                           xFract="0.45539018"
                           y3="4.22769"
                           yFract="0.94260354"
                           z3="8.52223"
                           zFract="0.38095405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07006"
                           xFract="0.13690227"
                           y3="0.63002"
                           yFract="0.14046893"
                           z3="5.18509"
                           zFract="0.240335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35202"
                           xFract="0.1323857"
                           y3="2.90223"
                           yFract="0.64707968"
                           z3="5.46732"
                           zFract="0.24614807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65761"
                           xFract="0.63642122"
                           y3="0.63659"
                           yFract="0.14193377"
                           z3="5.37332"
                           zFract="0.24173258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94709"
                           xFract="0.6339982"
                           y3="2.90304"
                           yFract="0.64726027"
                           z3="5.62713"
                           zFract="0.24619359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23225"
                           xFract="0.28431695"
                           y3="1.32576"
                           yFract="0.29559075"
                           z3="7.31713"
                           zFract="0.33634433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53719"
                           xFract="0.29029708"
                           y3="3.54346"
                           yFract="0.79004798"
                           z3="7.56431"
                           zFract="0.34052955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84003"
                           xFract="0.79140755"
                           y3="1.29937"
                           yFract="0.28970685"
                           z3="7.45922"
                           zFract="0.33556311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11812"
                           xFract="0.7919158"
                           y3="3.5196"
                           yFract="0.78472817"
                           z3="7.79007"
                           zFract="0.34376658"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.24844"
                           xFract="0.35893186"
                           y3="2.42284"
                           yFract="0.54019513"
                           z3="11.45078"
                           zFract="0.52647976"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.00942"
                           xFract="0.97162592"
                           y3="1.71228"
                           yFract="0.38176905"
                           z3="10.63838"
                           zFract="0.48139531"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3791"
                           xFract="0.95460003"
                           y3="4.24982"
                           yFract="0.94753764"
                           z3="8.7756"
                           zFract="0.3853758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75452"
                           xFract="0.44673597"
                           y3="4.25393"
                           yFract="0.948454"
                           z3="8.51617"
                           zFract="0.38071017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06999"
                           xFract="0.13690207"
                           y3="0.6299"
                           yFract="0.14044217"
                           z3="5.18174"
                           zFract="0.24017745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35101"
                           xFract="0.13252807"
                           y3="2.89919"
                           yFract="0.64640188"
                           z3="5.46813"
                           zFract="0.24619426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65802"
                           xFract="0.6366693"
                           y3="0.63507"
                           yFract="0.14159487"
                           z3="5.36783"
                           zFract="0.24147509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94834"
                           xFract="0.63435314"
                           y3="2.90202"
                           yFract="0.64703286"
                           z3="5.6227"
                           zFract="0.24598281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23025"
                           xFract="0.28401136"
                           y3="1.32503"
                           yFract="0.29542799"
                           z3="7.31939"
                           zFract="0.33645788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53492"
                           xFract="0.28881312"
                           y3="3.55287"
                           yFract="0.79214603"
                           z3="7.57425"
                           zFract="0.34098905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84118"
                           xFract="0.79157879"
                           y3="1.29983"
                           yFract="0.28980941"
                           z3="7.46253"
                           zFract="0.33571509"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11846"
                           xFract="0.7905766"
                           y3="3.53225"
                           yFract="0.78754861"
                           z3="7.79972"
                           zFract="0.34419947"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.26069"
                           xFract="0.36341032"
                           y3="2.40384"
                           yFract="0.5359589"
                           z3="11.38674"
                           zFract="0.52345669"/>
                     <atom elementType="I"
                           id="a18"
                           x3="6.00312"
                           xFract="0.96814672"
                           y3="1.73264"
                           yFract="0.3863085"
                           z3="10.62754"
                           zFract="0.48086838"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37374"
                           xFract="0.95440786"
                           y3="4.24222"
                           yFract="0.94584314"
                           z3="8.76779"
                           zFract="0.38503572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76045"
                           xFract="0.44846437"
                           y3="4.24869"
                           yFract="0.94728569"
                           z3="8.51738"
                           zFract="0.38075886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07065"
                           xFract="0.13648102"
                           y3="0.63484"
                           yFract="0.14154359"
                           z3="5.20116"
                           zFract="0.24108294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35155"
                           xFract="0.13313558"
                           y3="2.89466"
                           yFract="0.64539187"
                           z3="5.46238"
                           zFract="0.24592915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65597"
                           xFract="0.63588981"
                           y3="0.63852"
                           yFract="0.14236408"
                           z3="5.38248"
                           zFract="0.24216598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94865"
                           xFract="0.63515941"
                           y3="2.8953"
                           yFract="0.64553457"
                           z3="5.62182"
                           zFract="0.24595165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23647"
                           xFract="0.28630339"
                           y3="1.31522"
                           yFract="0.29324076"
                           z3="7.33705"
                           zFract="0.33728898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52994"
                           xFract="0.28864111"
                           y3="3.54575"
                           yFract="0.79055856"
                           z3="7.5841"
                           zFract="0.34147973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83354"
                           xFract="0.79100136"
                           y3="1.29173"
                           yFract="0.28800344"
                           z3="7.48456"
                           zFract="0.33678937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12006"
                           xFract="0.7909148"
                           y3="3.53199"
                           yFract="0.78749064"
                           z3="7.80885"
                           zFract="0.34462576"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.27065"
                           xFract="0.36532922"
                           y3="2.4039"
                           yFract="0.53597228"
                           z3="11.42805"
                           zFract="0.5253756"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.99018"
                           xFract="0.96568613"
                           y3="1.73227"
                           yFract="0.38622601"
                           z3="10.62873"
                           zFract="0.48096245"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37529"
                           xFract="0.95366797"
                           y3="4.25158"
                           yFract="0.94793004"
                           z3="8.76282"
                           zFract="0.38478128"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75927"
                           xFract="0.44732109"
                           y3="4.25693"
                           yFract="0.94912288"
                           z3="8.51955"
                           zFract="0.38085082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07258"
                           xFract="0.13525929"
                           y3="0.6492"
                           yFract="0.14474529"
                           z3="5.25767"
                           zFract="0.24371781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35313"
                           xFract="0.13490817"
                           y3="2.88145"
                           yFract="0.64244658"
                           z3="5.44565"
                           zFract="0.24515784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6500"
                           xFract="0.63362057"
                           y3="0.64856"
                           yFract="0.1446026"
                           z3="5.42514"
                           zFract="0.24417784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94957"
                           xFract="0.63751076"
                           y3="2.87573"
                           yFract="0.64117125"
                           z3="5.61927"
                           zFract="0.24586145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25457"
                           xFract="0.2929757"
                           y3="1.28665"
                           yFract="0.28687081"
                           z3="7.38845"
                           zFract="0.33970795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51544"
                           xFract="0.28813905"
                           y3="3.52503"
                           yFract="0.78593884"
                           z3="7.61275"
                           zFract="0.34290701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81131"
                           xFract="0.78932472"
                           y3="1.26813"
                           yFract="0.2827416"
                           z3="7.54869"
                           zFract="0.33991663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12471"
                           xFract="0.79189597"
                           y3="3.53125"
                           yFract="0.78732565"
                           z3="7.83542"
                           zFract="0.34586634"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.29964"
                           xFract="0.37091495"
                           y3="2.40407"
                           yFract="0.53601018"
                           z3="11.54829"
                           zFract="0.53096093"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.95253"
                           xFract="0.95852724"
                           y3="1.73119"
                           yFract="0.38598521"
                           z3="10.63222"
                           zFract="0.48123744"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37983"
                           xFract="0.95152369"
                           y3="4.27879"
                           yFract="0.95399677"
                           z3="8.74834"
                           zFract="0.38404001"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75584"
                           xFract="0.44399248"
                           y3="4.28093"
                           yFract="0.9544739"
                           z3="8.52586"
                           zFract="0.38111815"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07287"
                           xFract="0.13507768"
                           y3="0.65134"
                           yFract="0.14522242"
                           z3="5.26609"
                           zFract="0.2441104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35336"
                           xFract="0.13517032"
                           y3="2.87949"
                           yFract="0.64200958"
                           z3="5.44316"
                           zFract="0.24504305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64911"
                           xFract="0.63328191"
                           y3="0.65006"
                           yFract="0.14493704"
                           z3="5.43149"
                           zFract="0.24447731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94971"
                           xFract="0.63786102"
                           y3="2.87282"
                           yFract="0.64052244"
                           z3="5.61888"
                           zFract="0.24584752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25727"
                           xFract="0.29397081"
                           y3="1.28239"
                           yFract="0.285921"
                           z3="7.39611"
                           zFract="0.34006844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51328"
                           xFract="0.28806353"
                           y3="3.52195"
                           yFract="0.78525212"
                           z3="7.61702"
                           zFract="0.34311972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8080"
                           xFract="0.78907463"
                           y3="1.26462"
                           yFract="0.28195901"
                           z3="7.55824"
                           zFract="0.34038232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12541"
                           xFract="0.79204462"
                           y3="3.53113"
                           yFract="0.78729889"
                           z3="7.83937"
                           zFract="0.34605076"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30396"
                           xFract="0.3717468"
                           y3="2.4041"
                           yFract="0.53601687"
                           z3="11.56619"
                           zFract="0.53179239"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.94692"
                           xFract="0.95746043"
                           y3="1.73103"
                           yFract="0.38594954"
                           z3="10.63274"
                           zFract="0.48127842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3805"
                           xFract="0.95120341"
                           y3="4.28284"
                           yFract="0.95489976"
                           z3="8.74618"
                           zFract="0.38392947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75533"
                           xFract="0.44349739"
                           y3="4.2845"
                           yFract="0.95526987"
                           z3="8.5268"
                           zFract="0.38115798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07103"
                           xFract="0.13508846"
                           y3="0.64804"
                           yFract="0.14448666"
                           z3="5.27729"
                           zFract="0.24464929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35223"
                           xFract="0.13545274"
                           y3="2.87498"
                           yFract="0.64100403"
                           z3="5.45965"
                           zFract="0.24583134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65148"
                           xFract="0.63443313"
                           y3="0.64382"
                           yFract="0.14354577"
                           z3="5.43588"
                           zFract="0.24468788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94823"
                           xFract="0.63819684"
                           y3="2.86722"
                           yFract="0.63927387"
                           z3="5.6355"
                           zFract="0.24664477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25202"
                           xFract="0.29193961"
                           y3="1.29154"
                           yFract="0.28796108"
                           z3="7.42717"
                           zFract="0.34153278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51724"
                           xFract="0.29062054"
                           y3="3.50582"
                           yFract="0.78165579"
                           z3="7.63114"
                           zFract="0.34380098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81056"
                           xFract="0.78763485"
                           y3="1.28204"
                           yFract="0.28584297"
                           z3="7.59489"
                           zFract="0.34207388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11854"
                           xFract="0.79258563"
                           y3="3.5143"
                           yFract="0.78354648"
                           z3="7.85555"
                           zFract="0.34686158"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30998"
                           xFract="0.37529181"
                           y3="2.38266"
                           yFract="0.53123662"
                           z3="11.60542"
                           zFract="0.53366051"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.93816"
                           xFract="0.95310249"
                           y3="1.75502"
                           yFract="0.39129834"
                           z3="10.63089"
                           zFract="0.4811764"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37736"
                           xFract="0.95031426"
                           y3="4.28538"
                           yFract="0.95546607"
                           z3="8.7511"
                           zFract="0.38416626"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75471"
                           xFract="0.44337642"
                           y3="4.28451"
                           yFract="0.9552721"
                           z3="8.54297"
                           zFract="0.38192216"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06716"
                           xFract="0.13510994"
                           y3="0.64111"
                           yFract="0.14294155"
                           z3="5.30086"
                           zFract="0.24578335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34986"
                           xFract="0.13604965"
                           y3="2.86548"
                           yFract="0.63888592"
                           z3="5.49435"
                           zFract="0.24749014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65645"
                           xFract="0.63685222"
                           y3="0.63069"
                           yFract="0.14061831"
                           z3="5.44511"
                           zFract="0.24513065"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94512"
                           xFract="0.63890279"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.67047"
                           zFract="0.24832222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24097"
                           xFract="0.28766538"
                           y3="1.31079"
                           yFract="0.29225305"
                           z3="7.49254"
                           zFract="0.34461468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52557"
                           xFract="0.29600043"
                           y3="3.47188"
                           yFract="0.77408854"
                           z3="7.66086"
                           zFract="0.34523491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81595"
                           xFract="0.78460646"
                           y3="1.31869"
                           yFract="0.29401443"
                           z3="7.67202"
                           zFract="0.34563376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10408"
                           xFract="0.79372614"
                           y3="3.47886"
                           yFract="0.7756448"
                           z3="7.88959"
                           zFract="0.34856746"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32267"
                           xFract="0.38275629"
                           y3="2.33754"
                           yFract="0.52117669"
                           z3="11.68797"
                           zFract="0.53759144"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91971"
                           xFract="0.94392581"
                           y3="1.80553"
                           yFract="0.40256002"
                           z3="10.6270"
                           zFract="0.48096187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37075"
                           xFract="0.94844217"
                           y3="4.29073"
                           yFract="0.95665891"
                           z3="8.76147"
                           zFract="0.38466534"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7534"
                           xFract="0.44311982"
                           y3="4.28454"
                           yFract="0.95527879"
                           z3="8.57701"
                           zFract="0.38353086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06579"
                           xFract="0.13606899"
                           y3="0.63009"
                           yFract="0.14048454"
                           z3="5.3124"
                           zFract="0.24634981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34912"
                           xFract="0.13670956"
                           y3="2.85825"
                           yFract="0.63727392"
                           z3="5.51745"
                           zFract="0.2485935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65763"
                           xFract="0.63807658"
                           y3="0.62172"
                           yFract="0.13861836"
                           z3="5.46765"
                           zFract="0.24620498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94374"
                           xFract="0.63900472"
                           y3="2.85213"
                           yFract="0.63590941"
                           z3="5.68272"
                           zFract="0.24890933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23575"
                           xFract="0.28749805"
                           y3="1.30321"
                           yFract="0.29056302"
                           z3="7.5253"
                           zFract="0.34618702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51994"
                           xFract="0.29278292"
                           y3="3.49105"
                           yFract="0.77836267"
                           z3="7.69122"
                           zFract="0.34665061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81933"
                           xFract="0.78625947"
                           y3="1.30969"
                           yFract="0.29200779"
                           z3="7.70994"
                           zFract="0.34742695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10601"
                           xFract="0.79264879"
                           y3="3.49192"
                           yFract="0.77855665"
                           z3="7.92612"
                           zFract="0.35026246"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.31996"
                           xFract="0.38626948"
                           y3="2.30119"
                           yFract="0.51307211"
                           z3="11.74404"
                           zFract="0.54030365"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91904"
                           xFract="0.9391761"
                           y3="1.84713"
                           yFract="0.41183513"
                           z3="10.6099"
                           zFract="0.48008807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36399"
                           xFract="0.94846357"
                           y3="4.27877"
                           yFract="0.95399231"
                           z3="8.76772"
                           zFract="0.38499951"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75116"
                           xFract="0.44351085"
                           y3="4.27712"
                           yFract="0.95362443"
                           z3="8.60534"
                           zFract="0.38488547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06299"
                           xFract="0.13801657"
                           y3="0.60768"
                           yFract="0.13548801"
                           z3="5.33587"
                           zFract="0.24750192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34764"
                           xFract="0.13805827"
                           y3="2.84353"
                           yFract="0.63399196"
                           z3="5.56442"
                           zFract="0.25083697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.64056634"
                           y3="0.60348"
                           yFract="0.13455158"
                           z3="5.51347"
                           zFract="0.24838891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94093"
                           xFract="0.63921225"
                           y3="2.84537"
                           yFract="0.6344022"
                           z3="5.70762"
                           zFract="0.25010275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22513"
                           xFract="0.28715637"
                           y3="1.2878"
                           yFract="0.28712721"
                           z3="7.59189"
                           zFract="0.3493831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50848"
                           xFract="0.28624039"
                           y3="3.53001"
                           yFract="0.78704918"
                           z3="7.75295"
                           zFract="0.34952915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8262"
                           xFract="0.7896223"
                           y3="1.29137"
                           yFract="0.28792318"
                           z3="7.78704"
                           zFract="0.35107296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10995"
                           xFract="0.79046181"
                           y3="3.51847"
                           yFract="0.78447622"
                           z3="8.00041"
                           zFract="0.35370949"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.31446"
                           xFract="0.39341478"
                           y3="2.22728"
                           yFract="0.49659318"
                           z3="11.85805"
                           zFract="0.54581848"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91769"
                           xFract="0.92951924"
                           y3="1.93173"
                           yFract="0.43069751"
                           z3="10.57515"
                           zFract="0.47831222"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35024"
                           xFract="0.94850633"
                           y3="4.25445"
                           yFract="0.94856994"
                           z3="8.78044"
                           zFract="0.38567954"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74661"
                           xFract="0.44430713"
                           y3="4.26203"
                           yFract="0.95025997"
                           z3="8.66296"
                           zFract="0.38764056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06367"
                           xFract="0.13754719"
                           y3="0.61309"
                           yFract="0.13669422"
                           z3="5.33021"
                           zFract="0.24722406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3480"
                           xFract="0.13773249"
                           y3="2.84709"
                           yFract="0.63478569"
                           z3="5.55308"
                           zFract="0.25029531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65945"
                           xFract="0.63996443"
                           y3="0.60789"
                           yFract="0.13553484"
                           z3="5.50241"
                           zFract="0.24786175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94161"
                           xFract="0.63916268"
                           y3="2.8470"
                           yFract="0.63476562"
                           z3="5.7016"
                           zFract="0.24981423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22769"
                           xFract="0.28723814"
                           y3="1.29152"
                           yFract="0.28795662"
                           z3="7.57581"
                           zFract="0.34861133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51125"
                           xFract="0.287821"
                           y3="3.5206"
                           yFract="0.78495113"
                           z3="7.73804"
                           zFract="0.34883387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82454"
                           xFract="0.78881048"
                           y3="1.29579"
                           yFract="0.28890866"
                           z3="7.76842"
                           zFract="0.35019244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1090"
                           xFract="0.79099005"
                           y3="3.51206"
                           yFract="0.78304705"
                           z3="7.98247"
                           zFract="0.35287707"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.31579"
                           xFract="0.39168944"
                           y3="2.24513"
                           yFract="0.50057301"
                           z3="11.83052"
                           zFract="0.54448681"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91801"
                           xFract="0.9318501"
                           y3="1.9113"
                           yFract="0.42614244"
                           z3="10.58355"
                           zFract="0.47874148"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35356"
                           xFract="0.94849625"
                           y3="4.26032"
                           yFract="0.94987871"
                           z3="8.77737"
                           zFract="0.38551541"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74771"
                           xFract="0.44411552"
                           y3="4.26567"
                           yFract="0.95107154"
                           z3="8.64904"
                           zFract="0.38697498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06416"
                           xFract="0.13816835"
                           y3="0.60835"
                           yFract="0.1356374"
                           z3="5.33796"
                           zFract="0.24759597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34697"
                           xFract="0.13849294"
                           y3="2.83845"
                           yFract="0.63285932"
                           z3="5.56838"
                           zFract="0.2510341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65889"
                           xFract="0.6402049"
                           y3="0.60475"
                           yFract="0.13483474"
                           z3="5.52177"
                           zFract="0.24878142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9409"
                           xFract="0.63957851"
                           y3="2.84202"
                           yFract="0.63365529"
                           z3="5.71428"
                           zFract="0.25042245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2286"
                           xFract="0.28742517"
                           y3="1.29142"
                           yFract="0.28793433"
                           z3="7.59561"
                           zFract="0.34954243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51464"
                           xFract="0.288101"
                           y3="3.52398"
                           yFract="0.78570473"
                           z3="7.75181"
                           zFract="0.3494677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82332"
                           xFract="0.78783384"
                           y3="1.30246"
                           yFract="0.2903958"
                           z3="7.78658"
                           zFract="0.35104106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10094"
                           xFract="0.78945847"
                           y3="3.51182"
                           yFract="0.78299354"
                           z3="8.00427"
                           zFract="0.35392859"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.31295"
                           xFract="0.39430677"
                           y3="2.21662"
                           yFract="0.49421643"
                           z3="11.88578"
                           zFract="0.5471481"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91789"
                           xFract="0.92830401"
                           y3="1.94302"
                           yFract="0.43321472"
                           z3="10.55394"
                           zFract="0.47729275"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35101"
                           xFract="0.94890731"
                           y3="4.25218"
                           yFract="0.94806382"
                           z3="8.79993"
                           zFract="0.38660006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74389"
                           xFract="0.44382237"
                           y3="4.26166"
                           yFract="0.95017748"
                           z3="8.67884"
                           zFract="0.38839776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06566"
                           xFract="0.14003654"
                           y3="0.59414"
                           yFract="0.13246914"
                           z3="5.36123"
                           zFract="0.24871254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34387"
                           xFract="0.14077235"
                           y3="2.81253"
                           yFract="0.62708021"
                           z3="5.61426"
                           zFract="0.25324956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65722"
                           xFract="0.64092714"
                           y3="0.59534"
                           yFract="0.13273669"
                           z3="5.57984"
                           zFract="0.25153993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9388"
                           xFract="0.64083178"
                           y3="2.82708"
                           yFract="0.63032427"
                           z3="5.75231"
                           zFract="0.25224656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23132"
                           xFract="0.28798435"
                           y3="1.29112"
                           yFract="0.28786744"
                           z3="7.65499"
                           zFract="0.35233483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5248"
                           xFract="0.28893794"
                           y3="3.53413"
                           yFract="0.78796777"
                           z3="7.79311"
                           zFract="0.35136871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81968"
                           xFract="0.78490887"
                           y3="1.32246"
                           yFract="0.29485499"
                           z3="7.84106"
                           zFract="0.35358687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07677"
                           xFract="0.78486345"
                           y3="3.51112"
                           yFract="0.78283747"
                           z3="8.06964"
                           zFract="0.35708167"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30445"
                           xFract="0.40216152"
                           y3="2.1311"
                           yFract="0.47514894"
                           z3="12.05157"
                           zFract="0.55513239"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91752"
                           xFract="0.91766491"
                           y3="2.03817"
                           yFract="0.45442931"
                           z3="10.46513"
                           zFract="0.47294755"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34335"
                           xFract="0.95013744"
                           y3="4.22777"
                           yFract="0.94262138"
                           z3="8.86764"
                           zFract="0.38985543"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73244"
                           xFract="0.44294483"
                           y3="4.24963"
                           yFract="0.94749527"
                           z3="8.76825"
                           zFract="0.39266653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06864"
                           xFract="0.14377016"
                           y3="0.56571"
                           yFract="0.1261304"
                           z3="5.40777"
                           zFract="0.25094577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33768"
                           xFract="0.14533311"
                           y3="2.76069"
                           yFract="0.61552199"
                           z3="5.70604"
                           zFract="0.25768139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65386"
                           xFract="0.64236663"
                           y3="0.57653"
                           yFract="0.12854283"
                           z3="5.6960"
                           zFract="0.25705794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93459"
                           xFract="0.6433353"
                           y3="2.79721"
                           yFract="0.62366447"
                           z3="5.82836"
                           zFract="0.25589432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23676"
                           xFract="0.28910269"
                           y3="1.29052"
                           yFract="0.28773366"
                           z3="7.77375"
                           zFract="0.35791962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54512"
                           xFract="0.29061404"
                           y3="3.55441"
                           yFract="0.79248939"
                           z3="7.87572"
                           zFract="0.35517123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.77905591"
                           y3="1.36247"
                           yFract="0.3037756"
                           z3="7.95002"
                           zFract="0.3586785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02843"
                           xFract="0.77567453"
                           y3="3.50971"
                           yFract="0.7825231"
                           z3="8.2004"
                           zFract="0.36338879"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.28745"
                           xFract="0.41786989"
                           y3="1.96007"
                           yFract="0.43701618"
                           z3="12.38313"
                           zFract="0.5711"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91679"
                           xFract="0.89638753"
                           y3="2.22848"
                           yFract="0.49686073"
                           z3="10.2875"
                           zFract="0.46425664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32802"
                           xFract="0.95259798"
                           y3="4.17893"
                           yFract="0.93173204"
                           z3="9.00304"
                           zFract="0.39636528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70955"
                           xFract="0.44119057"
                           y3="4.22558"
                           yFract="0.9421331"
                           z3="8.94705"
                           zFract="0.4012031"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06592"
                           xFract="0.14037112"
                           y3="0.59158"
                           yFract="0.13189837"
                           z3="5.36543"
                           zFract="0.2489141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34331"
                           xFract="0.14118275"
                           y3="2.80786"
                           yFract="0.62603899"
                           z3="5.62254"
                           zFract="0.25364937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65692"
                           xFract="0.64105683"
                           y3="0.59365"
                           yFract="0.13235989"
                           z3="5.59032"
                           zFract="0.25203775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93842"
                           xFract="0.64105708"
                           y3="2.82439"
                           yFract="0.62972451"
                           z3="5.75916"
                           zFract="0.25257512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23181"
                           xFract="0.28808463"
                           y3="1.29107"
                           yFract="0.28785629"
                           z3="7.66569"
                           zFract="0.352838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52663"
                           xFract="0.2890896"
                           y3="3.53595"
                           yFract="0.78837356"
                           z3="7.80056"
                           zFract="0.35171165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81902"
                           xFract="0.78438034"
                           y3="1.32607"
                           yFract="0.29565987"
                           z3="7.85088"
                           zFract="0.35404575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07241"
                           xFract="0.78403498"
                           y3="3.51099"
                           yFract="0.78280849"
                           z3="8.08143"
                           zFract="0.35765036"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30292"
                           xFract="0.4035783"
                           y3="2.11568"
                           yFract="0.4717109"
                           z3="12.08145"
                           zFract="0.55657138"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91746"
                           xFract="0.91574748"
                           y3="2.05533"
                           yFract="0.4582553"
                           z3="10.44912"
                           zFract="0.4721642"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34196"
                           xFract="0.95035738"
                           y3="4.22337"
                           yFract="0.94164036"
                           z3="8.87984"
                           zFract="0.39044201"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73038"
                           xFract="0.44278757"
                           y3="4.24746"
                           yFract="0.94701145"
                           z3="8.78436"
                           zFract="0.39343568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06601"
                           xFract="0.14050958"
                           y3="0.59049"
                           yFract="0.13165534"
                           z3="5.37236"
                           zFract="0.24924241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34115"
                           xFract="0.1409373"
                           y3="2.80631"
                           yFract="0.6256934"
                           z3="5.62498"
                           zFract="0.25377324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6566"
                           xFract="0.64136147"
                           y3="0.59035"
                           yFract="0.13162413"
                           z3="5.60533"
                           zFract="0.2527519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.64193739"
                           y3="2.81951"
                           yFract="0.62863647"
                           z3="5.76475"
                           zFract="0.25284179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23384"
                           xFract="0.28804506"
                           y3="1.29496"
                           yFract="0.2887236"
                           z3="7.68999"
                           zFract="0.35397138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51897"
                           xFract="0.28858049"
                           y3="3.5272"
                           yFract="0.78642266"
                           z3="7.80086"
                           zFract="0.35176251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81419"
                           xFract="0.78432284"
                           y3="1.31818"
                           yFract="0.29390072"
                           z3="7.86822"
                           zFract="0.35489044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07514"
                           xFract="0.78541572"
                           y3="3.50331"
                           yFract="0.78109616"
                           z3="8.09631"
                           zFract="0.3583569"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30629"
                           xFract="0.40765609"
                           y3="2.08483"
                           yFract="0.4648326"
                           z3="12.17474"
                           zFract="0.56101177"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.91058"
                           xFract="0.91262816"
                           y3="2.07144"
                           yFract="0.46184717"
                           z3="10.37882"
                           zFract="0.46884253"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34969"
                           xFract="0.95040134"
                           y3="4.23643"
                           yFract="0.94455221"
                           z3="8.91036"
                           zFract="0.3918369"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71843"
                           xFract="0.43859368"
                           y3="4.26442"
                           yFract="0.95079284"
                           z3="8.81539"
                           zFract="0.39490489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06606"
                           xFract="0.14058478"
                           y3="0.5899"
                           yFract="0.13152379"
                           z3="5.37612"
                           zFract="0.24942053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33998"
                           xFract="0.14080329"
                           y3="2.80548"
                           yFract="0.62550835"
                           z3="5.62631"
                           zFract="0.25384071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65642"
                           xFract="0.64152436"
                           y3="0.58857"
                           yFract="0.13122726"
                           z3="5.61348"
                           zFract="0.25313966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94111"
                           xFract="0.64241343"
                           y3="2.81686"
                           yFract="0.62804563"
                           z3="5.76777"
                           zFract="0.25298589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23494"
                           xFract="0.28802449"
                           y3="1.29706"
                           yFract="0.28919182"
                           z3="7.70318"
                           zFract="0.3545866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51481"
                           xFract="0.28830379"
                           y3="3.52245"
                           yFract="0.7853636"
                           z3="7.80102"
                           zFract="0.35178999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81156"
                           xFract="0.78428973"
                           y3="1.3139"
                           yFract="0.29294645"
                           z3="7.87763"
                           zFract="0.35534886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07662"
                           xFract="0.78616498"
                           y3="3.49914"
                           yFract="0.78016642"
                           z3="8.10438"
                           zFract="0.35874009"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.30811"
                           xFract="0.40986713"
                           y3="2.06809"
                           yFract="0.46110026"
                           z3="12.22533"
                           zFract="0.56341977"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.90684"
                           xFract="0.91093332"
                           y3="2.08019"
                           yFract="0.46379807"
                           z3="10.3407"
                           zFract="0.46704137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35388"
                           xFract="0.95042396"
                           y3="4.24352"
                           yFract="0.94613299"
                           z3="8.92691"
                           zFract="0.39259329"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71195"
                           xFract="0.43631913"
                           y3="4.27362"
                           yFract="0.95284407"
                           z3="8.83222"
                           zFract="0.39570175"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06692"
                           xFract="0.1406111"
                           y3="0.59116"
                           yFract="0.13180472"
                           z3="5.37495"
                           zFract="0.24936078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34096"
                           xFract="0.14022753"
                           y3="2.81237"
                           yFract="0.62704454"
                           z3="5.61134"
                           zFract="0.25312055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65508"
                           xFract="0.6411498"
                           y3="0.58961"
                           yFract="0.13145914"
                           z3="5.61032"
                           zFract="0.2529928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94103"
                           xFract="0.64222249"
                           y3="2.81844"
                           yFract="0.6283979"
                           z3="5.75976"
                           zFract="0.25260582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23414"
                           xFract="0.28873833"
                           y3="1.28924"
                           yFract="0.28744827"
                           z3="7.70426"
                           zFract="0.35465289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51377"
                           xFract="0.28810051"
                           y3="3.52247"
                           yFract="0.78536806"
                           z3="7.79348"
                           zFract="0.35143745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80778"
                           xFract="0.78519157"
                           y3="1.2992"
                           yFract="0.28966895"
                           z3="7.8720"
                           zFract="0.35511886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08083"
                           xFract="0.78493313"
                           y3="3.51756"
                           yFract="0.78427333"
                           z3="8.09277"
                           zFract="0.35814977"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.31774"
                           xFract="0.41229309"
                           y3="2.06301"
                           yFract="0.45996763"
                           z3="12.26612"
                           zFract="0.5653237"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.89613"
                           xFract="0.91230458"
                           y3="2.0492"
                           yFract="0.45688856"
                           z3="10.32886"
                           zFract="0.46656577"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36092"
                           xFract="0.94997024"
                           y3="4.25986"
                           yFract="0.94977615"
                           z3="8.92566"
                           zFract="0.39248675"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70678"
                           xFract="0.43330384"
                           y3="4.29177"
                           yFract="0.95689079"
                           z3="8.8145"
                           zFract="0.39485087"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06796"
                           xFract="0.14064224"
                           y3="0.59269"
                           yFract="0.13214585"
                           z3="5.37354"
                           zFract="0.24928874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34214"
                           xFract="0.13952829"
                           y3="2.82072"
                           yFract="0.62890625"
                           z3="5.59321"
                           zFract="0.25224837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65344"
                           xFract="0.6406928"
                           y3="0.59087"
                           yFract="0.13174006"
                           z3="5.6065"
                           zFract="0.25281532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94093"
                           xFract="0.64199102"
                           y3="2.82035"
                           yFract="0.62882375"
                           z3="5.75005"
                           zFract="0.25214509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23317"
                           xFract="0.28960478"
                           y3="1.27975"
                           yFract="0.28533239"
                           z3="7.70556"
                           zFract="0.35473284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51252"
                           xFract="0.28785662"
                           y3="3.52249"
                           yFract="0.78537252"
                           z3="7.78435"
                           zFract="0.35101055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80319"
                           xFract="0.7862822"
                           y3="1.28139"
                           yFract="0.28569804"
                           z3="7.86519"
                           zFract="0.35484076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08592"
                           xFract="0.78343827"
                           y3="3.53988"
                           yFract="0.78924979"
                           z3="8.07872"
                           zFract="0.35743535"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32939"
                           xFract="0.4152284"
                           y3="2.05686"
                           yFract="0.45859643"
                           z3="12.31552"
                           zFract="0.56762955"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.88315"
                           xFract="0.91396334"
                           y3="2.01167"
                           yFract="0.44852089"
                           z3="10.31451"
                           zFract="0.46598931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36944"
                           xFract="0.94941837"
                           y3="4.27966"
                           yFract="0.95419075"
                           z3="8.92415"
                           zFract="0.39235791"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7005"
                           xFract="0.42964748"
                           y3="4.31376"
                           yFract="0.96179366"
                           z3="8.79303"
                           zFract="0.39381996"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06898"
                           xFract="0.14037963"
                           y3="0.59683"
                           yFract="0.1330689"
                           z3="5.36953"
                           zFract="0.24908981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34335"
                           xFract="0.13932463"
                           y3="2.82466"
                           yFract="0.62978471"
                           z3="5.58186"
                           zFract="0.25170315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65178"
                           xFract="0.63981878"
                           y3="0.59585"
                           yFract="0.1328504"
                           z3="5.59846"
                           zFract="0.25243271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94037"
                           xFract="0.641835"
                           y3="2.82078"
                           yFract="0.62891963"
                           z3="5.74417"
                           zFract="0.25186875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22953"
                           xFract="0.2870119"
                           y3="1.29676"
                           yFract="0.28912493"
                           z3="7.69208"
                           zFract="0.35407935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51333"
                           xFract="0.28892282"
                           y3="3.5143"
                           yFract="0.78354648"
                           z3="7.77133"
                           zFract="0.350408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80407"
                           xFract="0.78511181"
                           y3="1.29346"
                           yFract="0.28838916"
                           z3="7.85092"
                           zFract="0.35414524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0881"
                           xFract="0.7838153"
                           y3="3.54028"
                           yFract="0.78933897"
                           z3="8.06773"
                           zFract="0.35691022"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34434"
                           xFract="0.41838855"
                           y3="2.05443"
                           yFract="0.45805463"
                           z3="12.35062"
                           zFract="0.56924542"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.86786"
                           xFract="0.91439584"
                           y3="1.98116"
                           yFract="0.44171839"
                           z3="10.30759"
                           zFract="0.46575811"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37212"
                           xFract="0.94971659"
                           y3="4.28164"
                           yFract="0.95463221"
                           z3="8.92215"
                           zFract="0.39225257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69917"
                           xFract="0.4288628"
                           y3="4.31851"
                           yFract="0.96285272"
                           z3="8.77586"
                           zFract="0.39300631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0709"
                           xFract="0.13988565"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.36196"
                           zFract="0.24871434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34562"
                           xFract="0.13893941"
                           y3="2.83208"
                           yFract="0.63143907"
                           z3="5.56045"
                           zFract="0.25067474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64866"
                           xFract="0.63817272"
                           y3="0.60524"
                           yFract="0.13494399"
                           z3="5.58329"
                           zFract="0.25171077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93932"
                           xFract="0.64154205"
                           y3="2.82159"
                           yFract="0.62910022"
                           z3="5.7331"
                           zFract="0.25134848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22267"
                           xFract="0.28212389"
                           y3="1.32883"
                           yFract="0.29627524"
                           z3="7.66667"
                           zFract="0.35284752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51485"
                           xFract="0.29093148"
                           y3="3.49886"
                           yFract="0.78010399"
                           z3="7.74677"
                           zFract="0.34927141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80574"
                           xFract="0.78290689"
                           y3="1.31622"
                           yFract="0.29346372"
                           z3="7.8240"
                           zFract="0.35283314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0922"
                           xFract="0.78452576"
                           y3="3.54102"
                           yFract="0.78950396"
                           z3="8.04703"
                           zFract="0.35592116"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37252"
                           xFract="0.42434412"
                           y3="2.04986"
                           yFract="0.45703571"
                           z3="12.41678"
                           zFract="0.57229115"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.83903"
                           xFract="0.91520936"
                           y3="1.92365"
                           yFract="0.42889599"
                           z3="10.29453"
                           zFract="0.46532157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37715"
                           xFract="0.950277"
                           y3="4.28535"
                           yFract="0.95545939"
                           z3="8.91838"
                           zFract="0.3920541"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69666"
                           xFract="0.42738243"
                           y3="4.32747"
                           yFract="0.96485044"
                           z3="8.7435"
                           zFract="0.39147282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.07022"
                           xFract="0.13920998"
                           y3="0.60952"
                           yFract="0.13589826"
                           z3="5.35491"
                           zFract="0.24837571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34391"
                           xFract="0.13804573"
                           y3="2.83715"
                           yFract="0.63256947"
                           z3="5.55429"
                           zFract="0.25038076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64903"
                           xFract="0.63773004"
                           y3="0.60987"
                           yFract="0.13597629"
                           z3="5.57418"
                           zFract="0.25127243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94141"
                           xFract="0.64147187"
                           y3="2.82586"
                           yFract="0.63005226"
                           z3="5.72567"
                           zFract="0.250985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21917"
                           xFract="0.28085417"
                           y3="1.33417"
                           yFract="0.29746584"
                           z3="7.64539"
                           zFract="0.35184535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51254"
                           xFract="0.28876565"
                           y3="3.51434"
                           yFract="0.7835554"
                           z3="7.73884"
                           zFract="0.34887832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80818"
                           xFract="0.78306209"
                           y3="1.31907"
                           yFract="0.29409915"
                           z3="7.81237"
                           zFract="0.35227299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09341"
                           xFract="0.78453312"
                           y3="3.54306"
                           yFract="0.7899588"
                           z3="8.04772"
                           zFract="0.35594679"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39964"
                           xFract="0.42973492"
                           y3="2.04853"
                           yFract="0.45673917"
                           z3="12.43829"
                           zFract="0.57322931"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.81399"
                           xFract="0.91229088"
                           y3="1.90634"
                           yFract="0.42503657"
                           z3="10.30002"
                           zFract="0.46568159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37146"
                           xFract="0.95054302"
                           y3="4.27305"
                           yFract="0.95271698"
                           z3="8.89677"
                           zFract="0.39107216"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7038"
                           xFract="0.42906267"
                           y3="4.32477"
                           yFract="0.96424845"
                           z3="8.71817"
                           zFract="0.39026243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06832"
                           xFract="0.13731777"
                           y3="0.62325"
                           yFract="0.13895949"
                           z3="5.33515"
                           zFract="0.24742659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33912"
                           xFract="0.13554149"
                           y3="2.85136"
                           yFract="0.63573773"
                           z3="5.53703"
                           zFract="0.24955705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65007"
                           xFract="0.63649173"
                           y3="0.62283"
                           yFract="0.13886585"
                           z3="5.54863"
                           zFract="0.25004312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94726"
                           xFract="0.64127343"
                           y3="2.83783"
                           yFract="0.63272109"
                           z3="5.70481"
                           zFract="0.24996459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20936"
                           xFract="0.27729501"
                           y3="1.34914"
                           yFract="0.30080355"
                           z3="7.58573"
                           zFract="0.34903571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50606"
                           xFract="0.28269499"
                           y3="3.55772"
                           yFract="0.79322738"
                           z3="7.7166"
                           zFract="0.34777597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81502"
                           xFract="0.78349818"
                           y3="1.32705"
                           yFract="0.29587837"
                           z3="7.77975"
                           zFract="0.35070191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09683"
                           xFract="0.78455681"
                           y3="3.5488"
                           yFract="0.79123858"
                           z3="8.04967"
                           zFract="0.35601928"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47568"
                           xFract="0.44485103"
                           y3="2.04479"
                           yFract="0.4559053"
                           z3="12.49859"
                           zFract="0.57585926"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74382"
                           xFract="0.90411705"
                           y3="1.85779"
                           yFract="0.41421188"
                           z3="10.31543"
                           zFract="0.46669172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35549"
                           xFract="0.95128387"
                           y3="4.23858"
                           yFract="0.94503157"
                           z3="8.83619"
                           zFract="0.38831949"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72384"
                           xFract="0.43377883"
                           y3="4.31719"
                           yFract="0.96255842"
                           z3="8.64717"
                           zFract="0.38686964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06708"
                           xFract="0.13666045"
                           y3="0.62701"
                           yFract="0.13979782"
                           z3="5.32794"
                           zFract="0.24708394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33924"
                           xFract="0.1348861"
                           y3="2.85747"
                           yFract="0.63710001"
                           z3="5.53403"
                           zFract="0.24940505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65145"
                           xFract="0.63642201"
                           y3="0.62586"
                           yFract="0.13954142"
                           z3="5.54211"
                           zFract="0.24972666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94678"
                           xFract="0.64057756"
                           y3="2.84326"
                           yFract="0.63393176"
                           z3="5.70215"
                           zFract="0.24983149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21154"
                           xFract="0.2775421"
                           y3="1.35071"
                           yFract="0.30115359"
                           z3="7.56968"
                           zFract="0.34827005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5080"
                           xFract="0.28270244"
                           y3="3.56103"
                           yFract="0.79396538"
                           z3="7.70437"
                           zFract="0.3471882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81181"
                           xFract="0.78233673"
                           y3="1.33192"
                           yFract="0.29696418"
                           z3="7.77308"
                           zFract="0.35038855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09123"
                           xFract="0.78435378"
                           y3="3.54088"
                           yFract="0.78947275"
                           z3="8.04189"
                           zFract="0.35568184"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.50775"
                           xFract="0.45120103"
                           y3="2.04344"
                           yFract="0.45560431"
                           z3="12.51065"
                           zFract="0.5763376"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.71578"
                           xFract="0.89957794"
                           y3="1.84985"
                           yFract="0.41244158"
                           z3="10.32268"
                           zFract="0.46712773"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35262"
                           xFract="0.95149201"
                           y3="4.23171"
                           yFract="0.94349984"
                           z3="8.82366"
                           zFract="0.38774846"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72846"
                           xFract="0.43421999"
                           y3="4.32126"
                           yFract="0.96346586"
                           z3="8.6320"
                           zFract="0.38613426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06412"
                           xFract="0.13508308"
                           y3="0.63606"
                           yFract="0.1418156"
                           z3="5.3106"
                           zFract="0.24625979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33952"
                           xFract="0.13330762"
                           y3="2.87217"
                           yFract="0.64037751"
                           z3="5.52683"
                           zFract="0.24904022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65478"
                           xFract="0.63625504"
                           y3="0.63316"
                           yFract="0.14116902"
                           z3="5.52642"
                           zFract="0.24896508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94562"
                           xFract="0.63890394"
                           y3="2.85631"
                           yFract="0.63684138"
                           z3="5.69572"
                           zFract="0.24950987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21678"
                           xFract="0.27813644"
                           y3="1.35448"
                           yFract="0.30199415"
                           z3="7.53105"
                           zFract="0.34642725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51267"
                           xFract="0.2827179"
                           y3="3.56902"
                           yFract="0.79574683"
                           z3="7.67494"
                           zFract="0.34577377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80407"
                           xFract="0.77953871"
                           y3="1.34364"
                           yFract="0.29957727"
                           z3="7.75704"
                           zFract="0.34963503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07778"
                           xFract="0.78387035"
                           y3="3.52182"
                           yFract="0.78522314"
                           z3="8.02318"
                           zFract="0.35487032"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.58495"
                           xFract="0.4664881"
                           y3="2.04018"
                           yFract="0.45487746"
                           z3="12.53966"
                           zFract="0.57748809"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.6483"
                           xFract="0.88865449"
                           y3="1.83074"
                           yFract="0.40818083"
                           z3="10.34014"
                           zFract="0.46817759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34572"
                           xFract="0.9519939"
                           y3="4.21518"
                           yFract="0.93981432"
                           z3="8.7935"
                           zFract="0.38637394"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73957"
                           xFract="0.43527947"
                           y3="4.33106"
                           yFract="0.96565086"
                           z3="8.59548"
                           zFract="0.38436393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05818"
                           xFract="0.13192559"
                           y3="0.65415"
                           yFract="0.14584894"
                           z3="5.27592"
                           zFract="0.24461157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3401"
                           xFract="0.1301523"
                           y3="2.90159"
                           yFract="0.64693698"
                           z3="5.51242"
                           zFract="0.24830998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66143"
                           xFract="0.63592028"
                           y3="0.64775"
                           yFract="0.144422"
                           z3="5.49505"
                           zFract="0.24744244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94331"
                           xFract="0.63555863"
                           y3="2.88241"
                           yFract="0.64266062"
                           z3="5.68287"
                           zFract="0.24886707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22726"
                           xFract="0.27932512"
                           y3="1.36202"
                           yFract="0.30367526"
                           z3="7.4538"
                           zFract="0.34274211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52201"
                           xFract="0.28274993"
                           y3="3.58499"
                           yFract="0.79930749"
                           z3="7.61609"
                           zFract="0.34294539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78859"
                           xFract="0.77394379"
                           y3="1.36707"
                           yFract="0.30480121"
                           z3="7.72496"
                           zFract="0.34812801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05086"
                           xFract="0.78289962"
                           y3="3.4837"
                           yFract="0.77672392"
                           z3="7.98577"
                           zFract="0.35324779"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73933"
                           xFract="0.49705836"
                           y3="2.03366"
                           yFract="0.45342377"
                           z3="12.59769"
                           zFract="0.57978961"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.51334"
                           xFract="0.8668076"
                           y3="1.79252"
                           yFract="0.39965932"
                           z3="10.37505"
                           zFract="0.47027684"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33193"
                           xFract="0.95300072"
                           y3="4.18211"
                           yFract="0.93244105"
                           z3="8.73317"
                           zFract="0.38362443"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76178"
                           xFract="0.4373976"
                           y3="4.35065"
                           yFract="0.97001864"
                           z3="8.52246"
                           zFract="0.38082426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06308"
                           xFract="0.13453107"
                           y3="0.63922"
                           yFract="0.14252016"
                           z3="5.30454"
                           zFract="0.24597179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33962"
                           xFract="0.13275498"
                           y3="2.87732"
                           yFract="0.64152576"
                           z3="5.52431"
                           zFract="0.24891251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65594"
                           xFract="0.63619609"
                           y3="0.63571"
                           yFract="0.14173757"
                           z3="5.52094"
                           zFract="0.2486991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94522"
                           xFract="0.63832016"
                           y3="2.86087"
                           yFract="0.63785807"
                           z3="5.69347"
                           zFract="0.24939732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21861"
                           xFract="0.27834363"
                           y3="1.3558"
                           yFract="0.30228846"
                           z3="7.51755"
                           zFract="0.34578324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5143"
                           xFract="0.28272316"
                           y3="3.57181"
                           yFract="0.79636888"
                           z3="7.66465"
                           zFract="0.34527924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80136"
                           xFract="0.77855943"
                           y3="1.34774"
                           yFract="0.3004914"
                           z3="7.75143"
                           zFract="0.34937149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07307"
                           xFract="0.78369945"
                           y3="3.51516"
                           yFract="0.78373823"
                           z3="8.01664"
                           zFract="0.35458667"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61193"
                           xFract="0.47183073"
                           y3="2.03904"
                           yFract="0.45462329"
                           z3="12.54981"
                           zFract="0.57789071"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.62471"
                           xFract="0.88483576"
                           y3="1.82406"
                           yFract="0.40669146"
                           z3="10.34624"
                           zFract="0.46854443"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34331"
                           xFract="0.95216992"
                           y3="4.2094"
                           yFract="0.93852561"
                           z3="8.78295"
                           zFract="0.38589312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74345"
                           xFract="0.43564975"
                           y3="4.33448"
                           yFract="0.96641338"
                           z3="8.58272"
                           zFract="0.38374539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06254"
                           xFract="0.13395576"
                           y3="0.64346"
                           yFract="0.1434655"
                           z3="5.30334"
                           zFract="0.24590969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34049"
                           xFract="0.1327588"
                           y3="2.8788"
                           yFract="0.64185574"
                           z3="5.52122"
                           zFract="0.24876184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65679"
                           xFract="0.63635043"
                           y3="0.6358"
                           yFract="0.14175763"
                           z3="5.51945"
                           zFract="0.24862624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94351"
                           xFract="0.63785185"
                           y3="2.86211"
                           yFract="0.63813454"
                           z3="5.69276"
                           zFract="0.24936671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22303"
                           xFract="0.2795702"
                           y3="1.35245"
                           yFract="0.30154154"
                           z3="7.51626"
                           zFract="0.34571526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50912"
                           xFract="0.28261577"
                           y3="3.56376"
                           yFract="0.79457406"
                           z3="7.66168"
                           zFract="0.34516759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79397"
                           xFract="0.77843904"
                           y3="1.33596"
                           yFract="0.29786494"
                           z3="7.75474"
                           zFract="0.34956856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07807"
                           xFract="0.78545241"
                           y3="3.50808"
                           yFract="0.78215967"
                           z3="7.99964"
                           zFract="0.35378253"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.63622"
                           xFract="0.47664886"
                           y3="2.03794"
                           yFract="0.45437803"
                           z3="12.55135"
                           zFract="0.57789507"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.60737"
                           xFract="0.88081373"
                           y3="1.83009"
                           yFract="0.40803591"
                           z3="10.3511"
                           zFract="0.46881354"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34579"
                           xFract="0.9524017"
                           y3="4.21163"
                           yFract="0.93902281"
                           z3="8.78353"
                           zFract="0.38590959"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.73676"
                           xFract="0.43280262"
                           y3="4.34847"
                           yFract="0.96953259"
                           z3="8.59226"
                           zFract="0.38419114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06178"
                           xFract="0.13314912"
                           y3="0.6494"
                           yFract="0.14478988"
                           z3="5.30166"
                           zFract="0.24582275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34169"
                           xFract="0.13275868"
                           y3="2.88089"
                           yFract="0.64232172"
                           z3="5.51688"
                           zFract="0.24855025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65799"
                           xFract="0.63656798"
                           y3="0.63593"
                           yFract="0.14178662"
                           z3="5.51737"
                           zFract="0.24852449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94112"
                           xFract="0.63719655"
                           y3="2.86385"
                           yFract="0.63852249"
                           z3="5.69176"
                           zFract="0.24932355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22923"
                           xFract="0.28129083"
                           y3="1.34775"
                           yFract="0.30049363"
                           z3="7.51445"
                           zFract="0.34561988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50186"
                           xFract="0.28246609"
                           y3="3.55247"
                           yFract="0.79205685"
                           z3="7.65752"
                           zFract="0.34501126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7836"
                           xFract="0.77826786"
                           y3="1.31945"
                           yFract="0.29418388"
                           z3="7.75936"
                           zFract="0.34984388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08508"
                           xFract="0.78790939"
                           y3="3.49816"
                           yFract="0.77994792"
                           z3="7.97581"
                           zFract="0.35265529"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.67027"
                           xFract="0.48340275"
                           y3="2.0364"
                           yFract="0.45403467"
                           z3="12.55352"
                           zFract="0.57790171"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58305"
                           xFract="0.87517238"
                           y3="1.83855"
                           yFract="0.40992214"
                           z3="10.35792"
                           zFract="0.46919115"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34926"
                           xFract="0.95272382"
                           y3="4.21477"
                           yFract="0.93972291"
                           z3="8.78434"
                           zFract="0.38593252"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72738"
                           xFract="0.42881126"
                           y3="4.36808"
                           yFract="0.97390482"
                           z3="8.60565"
                           zFract="0.38481679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06215"
                           xFract="0.13306517"
                           y3="0.6508"
                           yFract="0.14510203"
                           z3="5.30634"
                           zFract="0.24604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34275"
                           xFract="0.1332557"
                           y3="2.87826"
                           yFract="0.64173534"
                           z3="5.51236"
                           zFract="0.24833847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65746"
                           xFract="0.63656103"
                           y3="0.63507"
                           yFract="0.14159487"
                           z3="5.51535"
                           zFract="0.24843221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93893"
                           xFract="0.63702305"
                           y3="2.8616"
                           yFract="0.63802083"
                           z3="5.69347"
                           zFract="0.24941425"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2261"
                           xFract="0.28171082"
                           y3="1.33852"
                           yFract="0.29843572"
                           z3="7.51445"
                           zFract="0.34564433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50998"
                           xFract="0.28434801"
                           y3="3.54966"
                           yFract="0.79143033"
                           z3="7.6670"
                           zFract="0.3454395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78311"
                           xFract="0.77897055"
                           y3="1.31227"
                           yFract="0.29258303"
                           z3="7.76262"
                           zFract="0.350011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07507"
                           xFract="0.78527558"
                           y3="3.50445"
                           yFract="0.78135033"
                           z3="7.96541"
                           zFract="0.35218331"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.68685"
                           xFract="0.48658815"
                           y3="2.03658"
                           yFract="0.45407481"
                           z3="12.56122"
                           zFract="0.57821661"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57668"
                           xFract="0.87271252"
                           y3="1.84961"
                           yFract="0.41238807"
                           z3="10.35689"
                           zFract="0.46914249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34682"
                           xFract="0.95277187"
                           y3="4.21009"
                           yFract="0.93867946"
                           z3="8.78964"
                           zFract="0.38619727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7244"
                           xFract="0.42805522"
                           y3="4.3697"
                           yFract="0.97426602"
                           z3="8.61604"
                           zFract="0.38531256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06251"
                           xFract="0.13297706"
                           y3="0.65222"
                           yFract="0.14541863"
                           z3="5.31106"
                           zFract="0.24625914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34381"
                           xFract="0.13375383"
                           y3="2.87562"
                           yFract="0.64114673"
                           z3="5.50781"
                           zFract="0.24812529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.63655408"
                           y3="0.63421"
                           yFract="0.14140313"
                           z3="5.51332"
                           zFract="0.24833946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93672"
                           xFract="0.63684568"
                           y3="2.85935"
                           yFract="0.63751917"
                           z3="5.69519"
                           zFract="0.24950548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22294"
                           xFract="0.28213167"
                           y3="1.32923"
                           yFract="0.29636442"
                           z3="7.51445"
                           zFract="0.34566896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51815"
                           xFract="0.28624181"
                           y3="3.54683"
                           yFract="0.79079935"
                           z3="7.67655"
                           zFract="0.34587093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78261"
                           xFract="0.77967687"
                           y3="1.30504"
                           yFract="0.29097103"
                           z3="7.7659"
                           zFract="0.35017916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0650"
                           xFract="0.78262573"
                           y3="3.51078"
                           yFract="0.78276167"
                           z3="7.95495"
                           zFract="0.35170861"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.70355"
                           xFract="0.48979676"
                           y3="2.03676"
                           yFract="0.45411494"
                           z3="12.56896"
                           zFract="0.57853306"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57026"
                           xFract="0.87023523"
                           y3="1.86074"
                           yFract="0.41486961"
                           z3="10.35584"
                           zFract="0.46909292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34436"
                           xFract="0.95281938"
                           y3="4.20538"
                           yFract="0.93762932"
                           z3="8.79497"
                           zFract="0.38646355"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7214"
                           xFract="0.4272942"
                           y3="4.37133"
                           yFract="0.97462944"
                           z3="8.62651"
                           zFract="0.38581215"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" 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="a3 a5" order="S"/>
                     <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="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06159"
                           xFract="0.13311906"
                           y3="0.64934"
                           yFract="0.14477651"
                           z3="5.31559"
                           zFract="0.24648019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3456"
                           xFract="0.13434423"
                           y3="2.87342"
                           yFract="0.64065621"
                           z3="5.51044"
                           zFract="0.2482478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65665"
                           xFract="0.63671097"
                           y3="0.63231"
                           yFract="0.14097951"
                           z3="5.51113"
                           zFract="0.24824019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93442"
                           xFract="0.63680085"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.69635"
                           zFract="0.24957282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21744"
                           xFract="0.28078404"
                           y3="1.33179"
                           yFract="0.2969352"
                           z3="7.51241"
                           zFract="0.34558437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51494"
                           xFract="0.2861732"
                           y3="3.54186"
                           yFract="0.78969125"
                           z3="7.68756"
                           zFract="0.34640761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78403"
                           xFract="0.7805267"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.76852"
                           zFract="0.35030725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06548"
                           xFract="0.78209214"
                           y3="3.51642"
                           yFract="0.78401916"
                           z3="7.94959"
                           zFract="0.35144509"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.71699"
                           xFract="0.49228404"
                           y3="2.03776"
                           yFract="0.4543379"
                           z3="12.58275"
                           zFract="0.57914281"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.5696"
                           xFract="0.86862828"
                           y3="1.87406"
                           yFract="0.41783943"
                           z3="10.3529"
                           zFract="0.46893396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33842"
                           xFract="0.95298709"
                           y3="4.19353"
                           yFract="0.93498725"
                           z3="8.79776"
                           zFract="0.38663202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72003"
                           xFract="0.42739918"
                           y3="4.3680"
                           yFract="0.97388699"
                           z3="8.64192"
                           zFract="0.38654824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.06026"
                           xFract="0.1333295"
                           y3="0.64513"
                           yFract="0.14383785"
                           z3="5.3222"
                           zFract="0.24680272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34821"
                           xFract="0.13520422"
                           y3="2.87022"
                           yFract="0.63994274"
                           z3="5.51428"
                           zFract="0.24842667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65623"
                           xFract="0.63693852"
                           y3="0.62953"
                           yFract="0.14035968"
                           z3="5.50794"
                           zFract="0.24809563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93107"
                           xFract="0.63673516"
                           y3="2.85051"
                           yFract="0.63554821"
                           z3="5.69803"
                           zFract="0.24967045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20941"
                           xFract="0.27881734"
                           y3="1.33552"
                           yFract="0.29776684"
                           z3="7.50944"
                           zFract="0.34546128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51025"
                           xFract="0.28606947"
                           y3="3.53463"
                           yFract="0.78807925"
                           z3="7.70361"
                           zFract="0.34718997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78609"
                           xFract="0.78176348"
                           y3="1.29231"
                           yFract="0.28813276"
                           z3="7.77234"
                           zFract="0.35049403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06619"
                           xFract="0.78131647"
                           y3="3.52464"
                           yFract="0.78585188"
                           z3="7.94177"
                           zFract="0.3510606"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73658"
                           xFract="0.4959092"
                           y3="2.03922"
                           yFract="0.45466342"
                           z3="12.60285"
                           zFract="0.58003155"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.56864"
                           xFract="0.86628586"
                           y3="1.89348"
                           yFract="0.42216931"
                           z3="10.34861"
                           zFract="0.46870202"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32975"
                           xFract="0.95323009"
                           y3="4.17625"
                           yFract="0.93113451"
                           z3="8.80182"
                           zFract="0.38687733"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71804"
                           xFract="0.42755422"
                           y3="4.36314"
                           yFract="0.9728034"
                           z3="8.66439"
                           zFract="0.38762155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05853"
                           xFract="0.1338269"
                           y3="0.63764"
                           yFract="0.14216788"
                           z3="5.32217"
                           zFract="0.24681881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34803"
                           xFract="0.13508945"
                           y3="2.87094"
                           yFract="0.64010327"
                           z3="5.5196"
                           zFract="0.24867682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65486"
                           xFract="0.63700241"
                           y3="0.62657"
                           yFract="0.13969972"
                           z3="5.50858"
                           zFract="0.24813471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93079"
                           xFract="0.63694425"
                           y3="2.84814"
                           yFract="0.6350198"
                           z3="5.70142"
                           zFract="0.24983506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20599"
                           xFract="0.27873035"
                           y3="1.33035"
                           yFract="0.29661414"
                           z3="7.51566"
                           zFract="0.34577305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50944"
                           xFract="0.28632158"
                           y3="3.53095"
                           yFract="0.78725876"
                           z3="7.71118"
                           zFract="0.34755537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78502"
                           xFract="0.78141001"
                           y3="1.29363"
                           yFract="0.28842707"
                           z3="7.77405"
                           zFract="0.35057554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06089"
                           xFract="0.78032959"
                           y3="3.5243"
                           yFract="0.78577608"
                           z3="7.94119"
                           zFract="0.35104912"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74788"
                           xFract="0.49804162"
                           y3="2.03969"
                           yFract="0.45476821"
                           z3="12.61823"
                           zFract="0.58072332"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57102"
                           xFract="0.86553984"
                           y3="1.90434"
                           yFract="0.42459065"
                           z3="10.34971"
                           zFract="0.46872888"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32526"
                           xFract="0.95341491"
                           y3="4.16677"
                           yFract="0.92902085"
                           z3="8.80812"
                           zFract="0.38720316"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71923"
                           xFract="0.42750662"
                           y3="4.36564"
                           yFract="0.9733608"
                           z3="8.66812"
                           zFract="0.38778981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05684"
                           xFract="0.13432092"
                           y3="0.63025"
                           yFract="0.14052021"
                           z3="5.32214"
                           zFract="0.24683461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34785"
                           xFract="0.13497691"
                           y3="2.87164"
                           yFract="0.64025935"
                           z3="5.52485"
                           zFract="0.24892371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6535"
                           xFract="0.63706378"
                           y3="0.62365"
                           yFract="0.13904868"
                           z3="5.5092"
                           zFract="0.24817274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93052"
                           xFract="0.63715082"
                           y3="2.84581"
                           yFract="0.6345003"
                           z3="5.70477"
                           zFract="0.24999768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20261"
                           xFract="0.2786422"
                           y3="1.32526"
                           yFract="0.29547927"
                           z3="7.52179"
                           zFract="0.34608033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50864"
                           xFract="0.28656896"
                           y3="3.52733"
                           yFract="0.78645164"
                           z3="7.71863"
                           zFract="0.34791499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78398"
                           xFract="0.78106457"
                           y3="1.29493"
                           yFract="0.28871691"
                           z3="7.77573"
                           zFract="0.35065558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05567"
                           xFract="0.77935817"
                           y3="3.52396"
                           yFract="0.78570027"
                           z3="7.94062"
                           zFract="0.35103787"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.7590"
                           xFract="0.50013924"
                           y3="2.04016"
                           yFract="0.454873"
                           z3="12.6334"
                           zFract="0.5814057"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57337"
                           xFract="0.86480358"
                           y3="1.91506"
                           yFract="0.42698077"
                           z3="10.35079"
                           zFract="0.46875512"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32083"
                           xFract="0.95359578"
                           y3="4.15743"
                           yFract="0.92693841"
                           z3="8.81434"
                           zFract="0.38752481"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7204"
                           xFract="0.4274596"
                           y3="4.3681"
                           yFract="0.97390928"
                           z3="8.67179"
                           zFract="0.38795537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05724"
                           xFract="0.13475809"
                           y3="0.62701"
                           yFract="0.13979782"
                           z3="5.32159"
                           zFract="0.24681293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34397"
                           xFract="0.13473546"
                           y3="2.86706"
                           yFract="0.63923819"
                           z3="5.52925"
                           zFract="0.24915001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64995"
                           xFract="0.63634192"
                           y3="0.62397"
                           yFract="0.13912002"
                           z3="5.51282"
                           zFract="0.24835313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93175"
                           xFract="0.63782509"
                           y3="2.84188"
                           yFract="0.63362407"
                           z3="5.70646"
                           zFract="0.25008037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20204"
                           xFract="0.2785731"
                           y3="1.32489"
                           yFract="0.29539678"
                           z3="7.52725"
                           zFract="0.34634003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50261"
                           xFract="0.2854776"
                           y3="3.52666"
                           yFract="0.78630226"
                           z3="7.7221"
                           zFract="0.34809712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77989"
                           xFract="0.78085915"
                           y3="1.28966"
                           yFract="0.28754192"
                           z3="7.77914"
                           zFract="0.35083696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05635"
                           xFract="0.7800294"
                           y3="3.5191"
                           yFract="0.78461669"
                           z3="7.94629"
                           zFract="0.35131136"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.77094"
                           xFract="0.50245759"
                           y3="2.04007"
                           yFract="0.45485294"
                           z3="12.64682"
                           zFract="0.58200415"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57498"
                           xFract="0.86433741"
                           y3="1.92206"
                           yFract="0.42854149"
                           z3="10.3598"
                           zFract="0.4691636"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31923"
                           xFract="0.95348082"
                           y3="4.15568"
                           yFract="0.92654823"
                           z3="8.81951"
                           zFract="0.38777611"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72089"
                           xFract="0.42729445"
                           y3="4.37044"
                           yFract="0.97443101"
                           z3="8.67007"
                           zFract="0.38786895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05772"
                           xFract="0.13527182"
                           y3="0.62322"
                           yFract="0.1389528"
                           z3="5.32095"
                           zFract="0.2467877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33943"
                           xFract="0.13445193"
                           y3="2.86171"
                           yFract="0.63804536"
                           z3="5.5344"
                           zFract="0.24941487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64579"
                           xFract="0.63549436"
                           y3="0.62436"
                           yFract="0.13920698"
                           z3="5.51706"
                           zFract="0.2485644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93318"
                           xFract="0.63861022"
                           y3="2.8373"
                           yFract="0.63260292"
                           z3="5.70843"
                           zFract="0.25017678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20137"
                           xFract="0.27849022"
                           y3="1.32447"
                           yFract="0.29530314"
                           z3="7.53362"
                           zFract="0.34664301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49554"
                           xFract="0.2841985"
                           y3="3.52587"
                           yFract="0.78612612"
                           z3="7.72616"
                           zFract="0.34831027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77511"
                           xFract="0.78061807"
                           y3="1.28351"
                           yFract="0.28617072"
                           z3="7.78313"
                           zFract="0.35104915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05714"
                           xFract="0.78081407"
                           y3="3.51341"
                           yFract="0.78334805"
                           z3="7.95291"
                           zFract="0.35163072"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.7849"
                           xFract="0.50516757"
                           y3="2.03997"
                           yFract="0.45483064"
                           z3="12.66251"
                           zFract="0.58270381"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57687"
                           xFract="0.86379209"
                           y3="1.93026"
                           yFract="0.43036976"
                           z3="10.37035"
                           zFract="0.46964188"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31737"
                           xFract="0.95335001"
                           y3="4.15362"
                           yFract="0.92608893"
                           z3="8.82556"
                           zFract="0.38807018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72147"
                           xFract="0.42710338"
                           y3="4.37317"
                           yFract="0.97503969"
                           z3="8.66807"
                           zFract="0.38776842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05678"
                           xFract="0.13537108"
                           y3="0.62069"
                           yFract="0.13838872"
                           z3="5.32249"
                           zFract="0.24686725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33661"
                           xFract="0.13420883"
                           y3="2.85899"
                           yFract="0.63743891"
                           z3="5.53419"
                           zFract="0.24941765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6443"
                           xFract="0.63537289"
                           y3="0.62286"
                           yFract="0.13887254"
                           z3="5.52021"
                           zFract="0.24871972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93121"
                           xFract="0.63857921"
                           y3="2.83415"
                           yFract="0.6319006"
                           z3="5.71191"
                           zFract="0.25035181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19951"
                           xFract="0.27797958"
                           y3="1.32583"
                           yFract="0.29560636"
                           z3="7.53514"
                           zFract="0.34671777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49769"
                           xFract="0.2847119"
                           y3="3.52499"
                           yFract="0.78592992"
                           z3="7.72561"
                           zFract="0.3482796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77321"
                           xFract="0.78053062"
                           y3="1.28099"
                           yFract="0.28560886"
                           z3="7.78794"
                           zFract="0.35128563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05247"
                           xFract="0.78059093"
                           y3="3.50729"
                           yFract="0.78198354"
                           z3="7.95943"
                           zFract="0.35196183"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.79714"
                           xFract="0.50754946"
                           y3="2.03983"
                           yFract="0.45479943"
                           z3="12.67749"
                           zFract="0.58337503"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57801"
                           xFract="0.86361266"
                           y3="1.93386"
                           yFract="0.43117241"
                           z3="10.38059"
                           zFract="0.47011539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31675"
                           xFract="0.9528381"
                           y3="4.15715"
                           yFract="0.92687598"
                           z3="8.83383"
                           zFract="0.388456"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71997"
                           xFract="0.427181"
                           y3="4.36986"
                           yFract="0.97430169"
                           z3="8.66588"
                           zFract="0.38767501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05593"
                           xFract="0.13546552"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.32391"
                           zFract="0.24694055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33403"
                           xFract="0.1339877"
                           y3="2.85649"
                           yFract="0.63688151"
                           z3="5.5340"
                           zFract="0.24942031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64294"
                           xFract="0.63526323"
                           y3="0.62148"
                           yFract="0.13856485"
                           z3="5.5231"
                           zFract="0.24886222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92939"
                           xFract="0.63854943"
                           y3="2.83125"
                           yFract="0.63125401"
                           z3="5.7151"
                           zFract="0.25051231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19781"
                           xFract="0.2775132"
                           y3="1.32707"
                           yFract="0.29588283"
                           z3="7.53654"
                           zFract="0.34678661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49966"
                           xFract="0.28518161"
                           y3="3.52419"
                           yFract="0.78575155"
                           z3="7.7251"
                           zFract="0.3482512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77146"
                           xFract="0.78044774"
                           y3="1.27869"
                           yFract="0.28509605"
                           z3="7.79235"
                           zFract="0.35150245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04818"
                           xFract="0.78038571"
                           y3="3.50167"
                           yFract="0.7807305"
                           z3="7.96542"
                           zFract="0.35226602"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.80837"
                           xFract="0.5097361"
                           y3="2.03969"
                           yFract="0.45476821"
                           z3="12.69123"
                           zFract="0.58399069"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57906"
                           xFract="0.86344915"
                           y3="1.93716"
                           yFract="0.43190818"
                           z3="10.3900"
                           zFract="0.47055053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31617"
                           xFract="0.95236724"
                           y3="4.16038"
                           yFract="0.92759614"
                           z3="8.84142"
                           zFract="0.38881014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7186"
                           xFract="0.42725266"
                           y3="4.36683"
                           yFract="0.97362612"
                           z3="8.66387"
                           zFract="0.38758926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05561"
                           xFract="0.13550028"
                           y3="0.61749"
                           yFract="0.13767525"
                           z3="5.32444"
                           zFract="0.24696791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33307"
                           xFract="0.13390539"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.53394"
                           zFract="0.2494218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64243"
                           xFract="0.63522127"
                           y3="0.62097"
                           yFract="0.13845115"
                           z3="5.52418"
                           zFract="0.24891546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92872"
                           xFract="0.63853984"
                           y3="2.83017"
                           yFract="0.63101322"
                           z3="5.71629"
                           zFract="0.25057216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19717"
                           xFract="0.27733727"
                           y3="1.32754"
                           yFract="0.29598762"
                           z3="7.53706"
                           zFract="0.34681219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50039"
                           xFract="0.28535605"
                           y3="3.52389"
                           yFract="0.78568466"
                           z3="7.72491"
                           zFract="0.34824064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77081"
                           xFract="0.7804187"
                           y3="1.27782"
                           yFract="0.28490208"
                           z3="7.7940"
                           zFract="0.35158358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04658"
                           xFract="0.78030962"
                           y3="3.49957"
                           yFract="0.78026229"
                           z3="7.96765"
                           zFract="0.35237929"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.81256"
                           xFract="0.5105517"
                           y3="2.03964"
                           yFract="0.45475706"
                           z3="12.69636"
                           zFract="0.58422056"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.57945"
                           xFract="0.86338683"
                           y3="1.9384"
                           yFract="0.43218465"
                           z3="10.3935"
                           zFract="0.47071236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31596"
                           xFract="0.95219225"
                           y3="4.16159"
                           yFract="0.92786592"
                           z3="8.84425"
                           zFract="0.38894216"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71809"
                           xFract="0.42728067"
                           y3="4.36569"
                           yFract="0.97337195"
                           z3="8.66312"
                           zFract="0.38755727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05312"
                           xFract="0.1352399"
                           y3="0.6155"
                           yFract="0.13723156"
                           z3="5.32633"
                           zFract="0.24706753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33144"
                           xFract="0.13355472"
                           y3="2.85588"
                           yFract="0.63674551"
                           z3="5.53193"
                           zFract="0.2493312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64235"
                           xFract="0.63566449"
                           y3="0.61684"
                           yFract="0.13753032"
                           z3="5.52608"
                           zFract="0.24901217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92583"
                           xFract="0.63819881"
                           y3="2.82821"
                           yFract="0.63057622"
                           z3="5.71842"
                           zFract="0.2506842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1953"
                           xFract="0.27698574"
                           y3="1.32745"
                           yFract="0.29596755"
                           z3="7.53637"
                           zFract="0.34678521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49733"
                           xFract="0.28473004"
                           y3="3.5242"
                           yFract="0.78575378"
                           z3="7.72439"
                           zFract="0.34822443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7699"
                           xFract="0.78061483"
                           y3="1.27447"
                           yFract="0.28415516"
                           z3="7.80007"
                           zFract="0.351878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04868"
                           xFract="0.78079446"
                           y3="3.49886"
                           yFract="0.78010399"
                           z3="7.97532"
                           zFract="0.35273605"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.82505"
                           xFract="0.5129997"
                           y3="2.03934"
                           yFract="0.45469018"
                           z3="12.71412"
                           zFract="0.5850224"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58129"
                           xFract="0.8636326"
                           y3="1.93939"
                           yFract="0.43240538"
                           z3="10.40334"
                           zFract="0.47116935"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3155"
                           xFract="0.95180678"
                           y3="4.16426"
                           yFract="0.92846122"
                           z3="8.84856"
                           zFract="0.38914224"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71455"
                           xFract="0.42712828"
                           y3="4.3609"
                           yFract="0.97230397"
                           z3="8.6623"
                           zFract="0.38753682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05047"
                           xFract="0.13496192"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.32835"
                           zFract="0.24717395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3297"
                           xFract="0.13318057"
                           y3="2.85622"
                           yFract="0.63682131"
                           z3="5.5298"
                           zFract="0.24923523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64227"
                           xFract="0.6361377"
                           y3="0.61244"
                           yFract="0.1365493"
                           z3="5.5281"
                           zFract="0.24911499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92277"
                           xFract="0.63783823"
                           y3="2.82613"
                           yFract="0.63011246"
                           z3="5.72069"
                           zFract="0.25080353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19331"
                           xFract="0.27661212"
                           y3="1.32735"
                           yFract="0.29594526"
                           z3="7.53564"
                           zFract="0.3467567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49407"
                           xFract="0.28406313"
                           y3="3.52453"
                           yFract="0.78582736"
                           z3="7.72384"
                           zFract="0.34820736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76894"
                           xFract="0.78082573"
                           y3="1.2709"
                           yFract="0.2833592"
                           z3="7.80653"
                           zFract="0.35219132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05091"
                           xFract="0.78130999"
                           y3="3.4981"
                           yFract="0.77993454"
                           z3="7.98347"
                           zFract="0.35311515"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.83834"
                           xFract="0.51560458"
                           y3="2.03902"
                           yFract="0.45461883"
                           z3="12.73303"
                           zFract="0.58587618"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58325"
                           xFract="0.86389491"
                           y3="1.94044"
                           yFract="0.43263948"
                           z3="10.4138"
                           zFract="0.47165512"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31501"
                           xFract="0.95139664"
                           y3="4.1671"
                           yFract="0.92909443"
                           z3="8.85314"
                           zFract="0.38935486"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71079"
                           xFract="0.42696778"
                           y3="4.3558"
                           yFract="0.97116688"
                           z3="8.66143"
                           zFract="0.38751517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04937"
                           xFract="0.134847"
                           y3="0.61251"
                           yFract="0.13656491"
                           z3="5.32918"
                           zFract="0.24721773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32899"
                           xFract="0.13302776"
                           y3="2.85636"
                           yFract="0.63685253"
                           z3="5.52892"
                           zFract="0.24919555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64224"
                           xFract="0.63633404"
                           y3="0.61062"
                           yFract="0.13614351"
                           z3="5.52894"
                           zFract="0.24915773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9215"
                           xFract="0.63768821"
                           y3="2.82527"
                           yFract="0.62992072"
                           z3="5.72164"
                           zFract="0.25085342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19249"
                           xFract="0.27645804"
                           y3="1.32731"
                           yFract="0.29593634"
                           z3="7.53534"
                           zFract="0.34674498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49272"
                           xFract="0.2837877"
                           y3="3.52466"
                           yFract="0.78585634"
                           z3="7.72361"
                           zFract="0.34820019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76854"
                           xFract="0.78091277"
                           y3="1.26942"
                           yFract="0.28302922"
                           z3="7.8092"
                           zFract="0.35232083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05183"
                           xFract="0.78152229"
                           y3="3.49779"
                           yFract="0.77986542"
                           z3="7.98685"
                           zFract="0.35327238"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.84385"
                           xFract="0.51668537"
                           y3="2.03888"
                           yFract="0.45458761"
                           z3="12.74086"
                           zFract="0.5862297"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58406"
                           xFract="0.86400264"
                           y3="1.94088"
                           yFract="0.43273759"
                           z3="10.41814"
                           zFract="0.47185668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3148"
                           xFract="0.95122498"
                           y3="4.16828"
                           yFract="0.92935752"
                           z3="8.85504"
                           zFract="0.38944308"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70923"
                           xFract="0.42690052"
                           y3="4.35369"
                           yFract="0.97069644"
                           z3="8.66107"
                           zFract="0.38750622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04788"
                           xFract="0.13437568"
                           y3="0.61416"
                           yFract="0.13693279"
                           z3="5.3284"
                           zFract="0.24718249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32884"
                           xFract="0.13307428"
                           y3="2.85568"
                           yFract="0.63670091"
                           z3="5.52827"
                           zFract="0.24916647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64118"
                           xFract="0.63643675"
                           y3="0.60785"
                           yFract="0.13552592"
                           z3="5.52856"
                           zFract="0.24914749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92044"
                           xFract="0.63759657"
                           y3="2.82425"
                           yFract="0.6296933"
                           z3="5.72373"
                           zFract="0.25095673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19281"
                           xFract="0.27713741"
                           y3="1.32175"
                           yFract="0.29469669"
                           z3="7.53408"
                           zFract="0.34669394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48904"
                           xFract="0.28333947"
                           y3="3.52229"
                           yFract="0.78532793"
                           z3="7.72436"
                           zFract="0.34825013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76848"
                           xFract="0.78028255"
                           y3="1.27499"
                           yFract="0.2842711"
                           z3="7.81305"
                           zFract="0.35249323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05175"
                           xFract="0.78127692"
                           y3="3.49986"
                           yFract="0.78032695"
                           z3="7.98915"
                           zFract="0.3533776"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.85573"
                           xFract="0.51902433"
                           y3="2.0385"
                           yFract="0.45450289"
                           z3="12.75814"
                           zFract="0.5870108"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58582"
                           xFract="0.86456614"
                           y3="1.93887"
                           yFract="0.43228944"
                           z3="10.42368"
                           zFract="0.47211617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31593"
                           xFract="0.95151119"
                           y3="4.16767"
                           yFract="0.92922151"
                           z3="8.85804"
                           zFract="0.38958229"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70478"
                           xFract="0.42627677"
                           y3="4.35156"
                           yFract="0.97022153"
                           z3="8.66104"
                           zFract="0.3875212"/>
                  </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"/>
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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"/>
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                     <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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04669"
                           xFract="0.13400124"
                           y3="0.61546"
                           yFract="0.13722264"
                           z3="5.32778"
                           zFract="0.24715452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32872"
                           xFract="0.13310994"
                           y3="2.85515"
                           yFract="0.63658274"
                           z3="5.52777"
                           zFract="0.24914413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64035"
                           xFract="0.63652062"
                           y3="0.60565"
                           yFract="0.13503541"
                           z3="5.52825"
                           zFract="0.24913895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9196"
                           xFract="0.63752302"
                           y3="2.82345"
                           yFract="0.62951493"
                           z3="5.72539"
                           zFract="0.25103876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19307"
                           xFract="0.27767635"
                           y3="1.31735"
                           yFract="0.29371566"
                           z3="7.53308"
                           zFract="0.34665339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48611"
                           xFract="0.28298292"
                           y3="3.5204"
                           yFract="0.78490654"
                           z3="7.72496"
                           zFract="0.34829003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76844"
                           xFract="0.77978392"
                           y3="1.27941"
                           yFract="0.28525658"
                           z3="7.81611"
                           zFract="0.35263024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05168"
                           xFract="0.78108014"
                           y3="3.50151"
                           yFract="0.78069483"
                           z3="7.99098"
                           zFract="0.35346133"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86515"
                           xFract="0.5208788"
                           y3="2.0382"
                           yFract="0.454436"
                           z3="12.77185"
                           zFract="0.58763054"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58722"
                           xFract="0.86501339"
                           y3="1.93728"
                           yFract="0.43193493"
                           z3="10.42809"
                           zFract="0.47232271"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31683"
                           xFract="0.95173739"
                           y3="4.1672"
                           yFract="0.92911672"
                           z3="8.86042"
                           zFract="0.38969269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70125"
                           xFract="0.42578202"
                           y3="4.34987"
                           yFract="0.96984473"
                           z3="8.66101"
                           zFract="0.3875328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04614"
                           xFract="0.13382827"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.32749"
                           zFract="0.24714143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32866"
                           xFract="0.13312611"
                           y3="2.8549"
                           yFract="0.636527"
                           z3="5.52753"
                           zFract="0.2491334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63996"
                           xFract="0.63655851"
                           y3="0.60463"
                           yFract="0.13480799"
                           z3="5.52811"
                           zFract="0.24913518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91921"
                           xFract="0.63748872"
                           y3="2.82308"
                           yFract="0.62943243"
                           z3="5.72615"
                           zFract="0.25107633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19319"
                           xFract="0.277925"
                           y3="1.31532"
                           yFract="0.29326306"
                           z3="7.53262"
                           zFract="0.34663474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48476"
                           xFract="0.28281855"
                           y3="3.51953"
                           yFract="0.78471256"
                           z3="7.72523"
                           zFract="0.34830811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76842"
                           xFract="0.77955349"
                           y3="1.28145"
                           yFract="0.28571142"
                           z3="7.81751"
                           zFract="0.3526929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05165"
                           xFract="0.78099104"
                           y3="3.50226"
                           yFract="0.78086205"
                           z3="7.99182"
                           zFract="0.35349977"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86949"
                           xFract="0.5217334"
                           y3="2.03806"
                           yFract="0.45440479"
                           z3="12.77817"
                           zFract="0.58791624"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58786"
                           xFract="0.86521819"
                           y3="1.93655"
                           yFract="0.43177217"
                           z3="10.43011"
                           zFract="0.47241733"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31724"
                           xFract="0.95184109"
                           y3="4.16698"
                           yFract="0.92906767"
                           z3="8.86151"
                           zFract="0.38974327"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69962"
                           xFract="0.42555352"
                           y3="4.34909"
                           yFract="0.96967082"
                           z3="8.6610"
                           zFract="0.38753833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04589"
                           xFract="0.13368776"
                           y3="0.61689"
                           yFract="0.13754147"
                           z3="5.32671"
                           zFract="0.24710399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32957"
                           xFract="0.13354193"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.53066"
                           zFract="0.24928196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63988"
                           xFract="0.6363298"
                           y3="0.60655"
                           yFract="0.13523607"
                           z3="5.5269"
                           zFract="0.24907515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91975"
                           xFract="0.6373721"
                           y3="2.82507"
                           yFract="0.62987612"
                           z3="5.72587"
                           zFract="0.25105825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19336"
                           xFract="0.27786124"
                           y3="1.31619"
                           yFract="0.29345703"
                           z3="7.53096"
                           zFract="0.34655453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48288"
                           xFract="0.28256727"
                           y3="3.51852"
                           yFract="0.78448737"
                           z3="7.72548"
                           zFract="0.34832701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76933"
                           xFract="0.77961613"
                           y3="1.28247"
                           yFract="0.28593884"
                           z3="7.81758"
                           zFract="0.35269187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05124"
                           xFract="0.78088401"
                           y3="3.50251"
                           yFract="0.78091779"
                           z3="7.98869"
                           zFract="0.35335296"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.87897"
                           xFract="0.52362613"
                           y3="2.03752"
                           yFract="0.45428439"
                           z3="12.78294"
                           zFract="0.58811469"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58673"
                           xFract="0.86528294"
                           y3="1.9340"
                           yFract="0.43120362"
                           z3="10.43266"
                           zFract="0.47254508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31713"
                           xFract="0.95184203"
                           y3="4.16678"
                           yFract="0.92902308"
                           z3="8.86094"
                           zFract="0.38971704"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69734"
                           xFract="0.42523157"
                           y3="4.34802"
                           yFract="0.96943226"
                           z3="8.66376"
                           zFract="0.38767683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04574"
                           xFract="0.13360656"
                           y3="0.61736"
                           yFract="0.13764626"
                           z3="5.32627"
                           zFract="0.24708289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33009"
                           xFract="0.13377796"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.53242"
                           zFract="0.24936548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.63620212"
                           y3="0.60763"
                           yFract="0.13547687"
                           z3="5.52622"
                           zFract="0.2490414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92005"
                           xFract="0.63730571"
                           y3="2.82619"
                           yFract="0.63012584"
                           z3="5.72571"
                           zFract="0.25104797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19345"
                           xFract="0.27782533"
                           y3="1.31667"
                           yFract="0.29356405"
                           z3="7.53002"
                           zFract="0.34650915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48182"
                           xFract="0.28242675"
                           y3="3.51794"
                           yFract="0.78435806"
                           z3="7.72561"
                           zFract="0.34833717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76984"
                           xFract="0.77965032"
                           y3="1.28305"
                           yFract="0.28606815"
                           z3="7.81762"
                           zFract="0.35269132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05101"
                           xFract="0.78082399"
                           y3="3.50265"
                           yFract="0.780949"
                           z3="7.98693"
                           zFract="0.3532704"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.88433"
                           xFract="0.5246957"
                           y3="2.03722"
                           yFract="0.4542175"
                           z3="12.78564"
                           zFract="0.58822703"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.5861"
                           xFract="0.86532107"
                           y3="1.93256"
                           yFract="0.43088256"
                           z3="10.43409"
                           zFract="0.47261672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31706"
                           xFract="0.95184183"
                           y3="4.16666"
                           yFract="0.92899633"
                           z3="8.86062"
                           zFract="0.38970236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69605"
                           xFract="0.42504992"
                           y3="4.34741"
                           yFract="0.96929625"
                           z3="8.66533"
                           zFract="0.3877556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04545"
                           xFract="0.1334461"
                           y3="0.6183"
                           yFract="0.13785584"
                           z3="5.32539"
                           zFract="0.24704067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33112"
                           xFract="0.13424808"
                           y3="2.84908"
                           yFract="0.63522938"
                           z3="5.53595"
                           zFract="0.24953302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63975"
                           xFract="0.63594483"
                           y3="0.60979"
                           yFract="0.13595846"
                           z3="5.52486"
                           zFract="0.24897393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92066"
                           xFract="0.63717375"
                           y3="2.82844"
                           yFract="0.6306275"
                           z3="5.72538"
                           zFract="0.25102689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19363"
                           xFract="0.27775129"
                           y3="1.31765"
                           yFract="0.29378255"
                           z3="7.52814"
                           zFract="0.34641835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4797"
                           xFract="0.28214351"
                           y3="3.5168"
                           yFract="0.78410388"
                           z3="7.72589"
                           zFract="0.34835839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77087"
                           xFract="0.77972061"
                           y3="1.28421"
                           yFract="0.28632679"
                           z3="7.8177"
                           zFract="0.35269018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05056"
                           xFract="0.7807059"
                           y3="3.50293"
                           yFract="0.78101143"
                           z3="7.9834"
                           zFract="0.3531048"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.89503"
                           xFract="0.52683206"
                           y3="2.03661"
                           yFract="0.4540815"
                           z3="12.79103"
                           zFract="0.58845131"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58482"
                           xFract="0.86539236"
                           y3="1.92969"
                           yFract="0.43024267"
                           z3="10.43697"
                           zFract="0.472761"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31694"
                           xFract="0.95184306"
                           y3="4.16644"
                           yFract="0.92894727"
                           z3="8.85997"
                           zFract="0.38967242"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69347"
                           xFract="0.42468551"
                           y3="4.3462"
                           yFract="0.96902647"
                           z3="8.66845"
                           zFract="0.38791217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04563"
                           xFract="0.13354753"
                           y3="0.6177"
                           yFract="0.13772207"
                           z3="5.32596"
                           zFract="0.24706803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33046"
                           xFract="0.13394612"
                           y3="2.85065"
                           yFract="0.63557943"
                           z3="5.53368"
                           zFract="0.24942528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63981"
                           xFract="0.6361108"
                           y3="0.6084"
                           yFract="0.13564854"
                           z3="5.52573"
                           zFract="0.2490171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92027"
                           xFract="0.63725828"
                           y3="2.8270"
                           yFract="0.63030644"
                           z3="5.72559"
                           zFract="0.25104032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19351"
                           xFract="0.27779806"
                           y3="1.31702"
                           yFract="0.29364209"
                           z3="7.52935"
                           zFract="0.3464768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48106"
                           xFract="0.28232536"
                           y3="3.51753"
                           yFract="0.78426664"
                           z3="7.72571"
                           zFract="0.34834476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77021"
                           xFract="0.7796752"
                           y3="1.28347"
                           yFract="0.2861618"
                           z3="7.81765"
                           zFract="0.35269096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05085"
                           xFract="0.78078196"
                           y3="3.50275"
                           yFract="0.7809713"
                           z3="7.98566"
                           zFract="0.35321082"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.88816"
                           xFract="0.52546058"
                           y3="2.0370"
                           yFract="0.45416845"
                           z3="12.78757"
                           zFract="0.58830734"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58564"
                           xFract="0.86534653"
                           y3="1.93153"
                           yFract="0.43065291"
                           z3="10.43512"
                           zFract="0.47266833"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31702"
                           xFract="0.95184298"
                           y3="4.16658"
                           yFract="0.92897849"
                           z3="8.86038"
                           zFract="0.38969129"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69513"
                           xFract="0.42491981"
                           y3="4.34698"
                           yFract="0.96920038"
                           z3="8.66645"
                           zFract="0.38781178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04522"
                           xFract="0.1334616"
                           y3="0.61776"
                           yFract="0.13773545"
                           z3="5.32561"
                           zFract="0.24705261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3308"
                           xFract="0.13400963"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.53425"
                           zFract="0.24945114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64059"
                           xFract="0.636115"
                           y3="0.60972"
                           yFract="0.13594285"
                           z3="5.52486"
                           zFract="0.24897162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92079"
                           xFract="0.63716445"
                           y3="2.82875"
                           yFract="0.63069661"
                           z3="5.72498"
                           zFract="0.25100714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1933"
                           xFract="0.27793849"
                           y3="1.31539"
                           yFract="0.29327866"
                           z3="7.52982"
                           zFract="0.34650229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4817"
                           xFract="0.28237357"
                           y3="3.51821"
                           yFract="0.78441825"
                           z3="7.72635"
                           zFract="0.34837195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77062"
                           xFract="0.77979778"
                           y3="1.28308"
                           yFract="0.28607484"
                           z3="7.8168"
                           zFract="0.35265035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04955"
                           xFract="0.78038847"
                           y3="3.50403"
                           yFract="0.78125669"
                           z3="7.98371"
                           zFract="0.35312049"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.89559"
                           xFract="0.52694588"
                           y3="2.03656"
                           yFract="0.45407035"
                           z3="12.7909"
                           zFract="0.58844364"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.5851"
                           xFract="0.86549092"
                           y3="1.92929"
                           yFract="0.43015349"
                           z3="10.43633"
                           zFract="0.47273068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31588"
                           xFract="0.95162369"
                           y3="4.16657"
                           yFract="0.92897626"
                           z3="8.8592"
                           zFract="0.38963896"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69416"
                           xFract="0.42473784"
                           y3="4.34693"
                           yFract="0.96918923"
                           z3="8.66741"
                           zFract="0.38785992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04477"
                           xFract="0.13336572"
                           y3="0.61784"
                           yFract="0.13775328"
                           z3="5.32524"
                           zFract="0.24703633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33116"
                           xFract="0.13407589"
                           y3="2.8507"
                           yFract="0.63559058"
                           z3="5.53486"
                           zFract="0.24947881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64143"
                           xFract="0.63611969"
                           y3="0.61114"
                           yFract="0.13625945"
                           z3="5.52391"
                           zFract="0.24892203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92135"
                           xFract="0.63706392"
                           y3="2.83063"
                           yFract="0.63111578"
                           z3="5.72432"
                           zFract="0.25097126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19308"
                           xFract="0.27809143"
                           y3="1.31363"
                           yFract="0.29288625"
                           z3="7.53034"
                           zFract="0.34653038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48238"
                           xFract="0.28242507"
                           y3="3.51893"
                           yFract="0.78457878"
                           z3="7.72704"
                           zFract="0.34840132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77107"
                           xFract="0.77993142"
                           y3="1.28266"
                           yFract="0.2859812"
                           z3="7.81588"
                           zFract="0.35260638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04814"
                           xFract="0.7799615"
                           y3="3.50542"
                           yFract="0.7815666"
                           z3="7.9816"
                           zFract="0.35302275"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.90361"
                           xFract="0.52854969"
                           y3="2.03608"
                           yFract="0.45396333"
                           z3="12.79449"
                           zFract="0.58859057"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58452"
                           xFract="0.86564644"
                           y3="1.92688"
                           yFract="0.42961615"
                           z3="10.43764"
                           zFract="0.47279815"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31464"
                           xFract="0.95138508"
                           y3="4.16656"
                           yFract="0.92897403"
                           z3="8.85793"
                           zFract="0.38958268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69312"
                           xFract="0.42454233"
                           y3="4.34688"
                           yFract="0.96917808"
                           z3="8.66845"
                           zFract="0.38791204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04388"
                           xFract="0.13317811"
                           y3="0.61798"
                           yFract="0.1377845"
                           z3="5.32449"
                           zFract="0.2470033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33189"
                           xFract="0.13421147"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.53608"
                           zFract="0.24953414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64311"
                           xFract="0.63612795"
                           y3="0.61399"
                           yFract="0.13689489"
                           z3="5.52202"
                           zFract="0.24882331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92247"
                           xFract="0.63686175"
                           y3="2.8344"
                           yFract="0.63195634"
                           z3="5.7230"
                           zFract="0.2508995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19262"
                           xFract="0.27839344"
                           y3="1.31011"
                           yFract="0.29210144"
                           z3="7.53137"
                           zFract="0.34658615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48375"
                           xFract="0.28252889"
                           y3="3.52038"
                           yFract="0.78490208"
                           z3="7.72843"
                           zFract="0.34846048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77196"
                           xFract="0.78019678"
                           y3="1.28182"
                           yFract="0.28579391"
                           z3="7.81403"
                           zFract="0.35251799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04532"
                           xFract="0.77910978"
                           y3="3.50818"
                           yFract="0.78218197"
                           z3="7.97737"
                           zFract="0.35282684"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.91965"
                           xFract="0.5317562"
                           y3="2.03513"
                           yFract="0.45375152"
                           z3="12.80167"
                           zFract="0.58888441"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58337"
                           xFract="0.86596166"
                           y3="1.92204"
                           yFract="0.42853703"
                           z3="10.44025"
                           zFract="0.47293261"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31218"
                           xFract="0.95091282"
                           y3="4.16653"
                           yFract="0.92896734"
                           z3="8.85537"
                           zFract="0.38946912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69103"
                           xFract="0.42415049"
                           y3="4.34677"
                           yFract="0.96915356"
                           z3="8.67054"
                           zFract="0.3880168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04401"
                           xFract="0.13315437"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.32463"
                           zFract="0.24700879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33167"
                           xFract="0.13397902"
                           y3="2.85246"
                           yFract="0.63598298"
                           z3="5.53539"
                           zFract="0.24949939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64419"
                           xFract="0.6361746"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.52141"
                           zFract="0.248789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92283"
                           xFract="0.63676253"
                           y3="2.83592"
                           yFract="0.63229523"
                           z3="5.72198"
                           zFract="0.25084783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19232"
                           xFract="0.27825881"
                           y3="1.3108"
                           yFract="0.29225528"
                           z3="7.53214"
                           zFract="0.34662217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48358"
                           xFract="0.282536"
                           y3="3.52002"
                           yFract="0.78482181"
                           z3="7.72886"
                           zFract="0.34848185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77151"
                           xFract="0.78012755"
                           y3="1.28166"
                           yFract="0.28575824"
                           z3="7.8113"
                           zFract="0.35239083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04556"
                           xFract="0.77910731"
                           y3="3.50862"
                           yFract="0.78228007"
                           z3="7.97551"
                           zFract="0.35273771"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.93017"
                           xFract="0.53389442"
                           y3="2.03419"
                           yFract="0.45354193"
                           z3="12.80788"
                           zFract="0.58914842"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58439"
                           xFract="0.86655757"
                           y3="1.91845"
                           yFract="0.4277366"
                           z3="10.44006"
                           zFract="0.47292671"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30948"
                           xFract="0.95042082"
                           y3="4.16626"
                           yFract="0.92890714"
                           z3="8.85293"
                           zFract="0.38936232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69108"
                           xFract="0.42418792"
                           y3="4.34652"
                           yFract="0.96909782"
                           z3="8.67258"
                           zFract="0.38811326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04442"
                           xFract="0.13308926"
                           y3="0.61972"
                           yFract="0.13817245"
                           z3="5.32503"
                           zFract="0.2470243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33102"
                           xFract="0.1332825"
                           y3="2.8576"
                           yFract="0.637129"
                           z3="5.53332"
                           zFract="0.24939508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64741"
                           xFract="0.63630955"
                           y3="0.61984"
                           yFract="0.1381992"
                           z3="5.51956"
                           zFract="0.24868515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92391"
                           xFract="0.63646599"
                           y3="2.84047"
                           yFract="0.6333097"
                           z3="5.71891"
                           zFract="0.25069236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19142"
                           xFract="0.27785491"
                           y3="1.31287"
                           yFract="0.29271681"
                           z3="7.53443"
                           zFract="0.34672928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48305"
                           xFract="0.28255349"
                           y3="3.51894"
                           yFract="0.78458101"
                           z3="7.73015"
                           zFract="0.34854601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77015"
                           xFract="0.77991904"
                           y3="1.28117"
                           yFract="0.28564899"
                           z3="7.80312"
                           zFract="0.35200989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04626"
                           xFract="0.77909604"
                           y3="3.50994"
                           yFract="0.78257438"
                           z3="7.96991"
                           zFract="0.35246945"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.96176"
                           xFract="0.54031377"
                           y3="2.03138"
                           yFract="0.45291542"
                           z3="12.82652"
                           zFract="0.58994083"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.58746"
                           xFract="0.86834723"
                           y3="1.90768"
                           yFract="0.42533533"
                           z3="10.43951"
                           zFract="0.4729099"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30138"
                           xFract="0.94894259"
                           y3="4.16547"
                           yFract="0.928731"
                           z3="8.84562"
                           zFract="0.38904235"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69123"
                           xFract="0.42430244"
                           y3="4.34575"
                           yFract="0.96892614"
                           z3="8.6787"
                           zFract="0.38840267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04742"
                           xFract="0.13339936"
                           y3="0.62215"
                           yFract="0.13871424"
                           z3="5.32621"
                           zFract="0.24706722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33059"
                           xFract="0.13304721"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.53212"
                           zFract="0.24933745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64552"
                           xFract="0.63574869"
                           y3="0.6216"
                           yFract="0.13859161"
                           z3="5.51962"
                           zFract="0.24869049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92332"
                           xFract="0.63631639"
                           y3="2.84079"
                           yFract="0.63338105"
                           z3="5.71837"
                           zFract="0.25066807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19039"
                           xFract="0.2775114"
                           y3="1.31417"
                           yFract="0.29300665"
                           z3="7.53504"
                           zFract="0.34675884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48338"
                           xFract="0.28264283"
                           y3="3.51871"
                           yFract="0.78452973"
                           z3="7.73043"
                           zFract="0.34855864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76931"
                           xFract="0.77955896"
                           y3="1.28295"
                           yFract="0.28604586"
                           z3="7.79926"
                           zFract="0.35182735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0427"
                           xFract="0.7787232"
                           y3="3.5071"
                           yFract="0.78194117"
                           z3="7.96828"
                           zFract="0.35240761"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.97768"
                           xFract="0.54360592"
                           y3="2.02945"
                           yFract="0.45248511"
                           z3="12.83574"
                           zFract="0.59033283"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.59108"
                           xFract="0.86961461"
                           y3="1.90257"
                           yFract="0.42419601"
                           z3="10.43849"
                           zFract="0.4728599"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30029"
                           xFract="0.94862635"
                           y3="4.16642"
                           yFract="0.92894282"
                           z3="8.84352"
                           zFract="0.38894489"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6935"
                           xFract="0.42477461"
                           y3="4.34545"
                           yFract="0.96885925"
                           z3="8.67893"
                           zFract="0.38840746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04898"
                           xFract="0.13356102"
                           y3="0.62341"
                           yFract="0.13899517"
                           z3="5.32682"
                           zFract="0.24708937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33036"
                           xFract="0.13292278"
                           y3="2.85969"
                           yFract="0.63759498"
                           z3="5.5315"
                           zFract="0.24930768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64454"
                           xFract="0.63545816"
                           y3="0.62251"
                           yFract="0.1387945"
                           z3="5.51964"
                           zFract="0.24869274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92302"
                           xFract="0.63623951"
                           y3="2.84096"
                           yFract="0.63341895"
                           z3="5.71809"
                           zFract="0.25065545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18986"
                           xFract="0.27733453"
                           y3="1.31484"
                           yFract="0.29315604"
                           z3="7.53536"
                           zFract="0.34677434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48355"
                           xFract="0.28268902"
                           y3="3.51859"
                           yFract="0.78450298"
                           z3="7.73057"
                           zFract="0.34856495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76887"
                           xFract="0.7793706"
                           y3="1.28388"
                           yFract="0.28625321"
                           z3="7.79726"
                           zFract="0.35173276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04086"
                           xFract="0.77853074"
                           y3="3.50563"
                           yFract="0.78161342"
                           z3="7.96744"
                           zFract="0.35237577"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.98592"
                           xFract="0.5453089"
                           y3="2.02846"
                           yFract="0.45226438"
                           z3="12.84052"
                           zFract="0.59053609"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.59296"
                           xFract="0.87027127"
                           y3="1.89993"
                           yFract="0.4236074"
                           z3="10.43796"
                           zFract="0.47283389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29973"
                           xFract="0.94846256"
                           y3="4.16692"
                           yFract="0.9290543"
                           z3="8.84244"
                           zFract="0.38889475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69468"
                           xFract="0.4250194"
                           y3="4.3453"
                           yFract="0.96882581"
                           z3="8.67905"
                           zFract="0.38840997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05209"
                           xFract="0.1338824"
                           y3="0.62593"
                           yFract="0.13955702"
                           z3="5.32804"
                           zFract="0.24713371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32991"
                           xFract="0.13267807"
                           y3="2.86111"
                           yFract="0.63791158"
                           z3="5.53025"
                           zFract="0.24924767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64258"
                           xFract="0.6348771"
                           y3="0.62433"
                           yFract="0.13920029"
                           z3="5.5197"
                           zFract="0.24869819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92241"
                           xFract="0.63608493"
                           y3="2.84129"
                           yFract="0.63349253"
                           z3="5.71754"
                           zFract="0.25063073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18879"
                           xFract="0.27697884"
                           y3="1.31618"
                           yFract="0.2934548"
                           z3="7.53599"
                           zFract="0.3468049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48389"
                           xFract="0.28278141"
                           y3="3.51835"
                           yFract="0.78444947"
                           z3="7.73086"
                           zFract="0.34857804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7680"
                           xFract="0.77899805"
                           y3="1.28572"
                           yFract="0.28666346"
                           z3="7.79326"
                           zFract="0.3515436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03717"
                           xFract="0.77814388"
                           y3="3.50269"
                           yFract="0.78095792"
                           z3="7.96575"
                           zFract="0.35231164"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.00242"
                           xFract="0.54872095"
                           y3="2.02646"
                           yFract="0.45181846"
                           z3="12.85008"
                           zFract="0.59094257"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.59671"
                           xFract="0.87158377"
                           y3="1.89464"
                           yFract="0.42242794"
                           z3="10.43691"
                           zFract="0.4727824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29861"
                           xFract="0.94813719"
                           y3="4.1679"
                           yFract="0.9292728"
                           z3="8.84026"
                           zFract="0.38879356"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69703"
                           xFract="0.42550815"
                           y3="4.34499"
                           yFract="0.96875669"
                           z3="8.67929"
                           zFract="0.38841502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0501"
                           xFract="0.13367648"
                           y3="0.62432"
                           yFract="0.13919806"
                           z3="5.32726"
                           zFract="0.24710537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3302"
                           xFract="0.13283521"
                           y3="2.8602"
                           yFract="0.63770869"
                           z3="5.53105"
                           zFract="0.24928607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64383"
                           xFract="0.6352476"
                           y3="0.62317"
                           yFract="0.13894166"
                           z3="5.51966"
                           zFract="0.24869463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9228"
                           xFract="0.63618365"
                           y3="2.84108"
                           yFract="0.6334457"
                           z3="5.71789"
                           zFract="0.25064646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18947"
                           xFract="0.27720582"
                           y3="1.31532"
                           yFract="0.29326306"
                           z3="7.53559"
                           zFract="0.34678551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48367"
                           xFract="0.28272222"
                           y3="3.5185"
                           yFract="0.78448291"
                           z3="7.73067"
                           zFract="0.34856947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76856"
                           xFract="0.77923737"
                           y3="1.28454"
                           yFract="0.28640036"
                           z3="7.79582"
                           zFract="0.35166466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03953"
                           xFract="0.77839134"
                           y3="3.50457"
                           yFract="0.78137709"
                           z3="7.96683"
                           zFract="0.35235262"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.99188"
                           xFract="0.54654111"
                           y3="2.02774"
                           yFract="0.45210385"
                           z3="12.84397"
                           zFract="0.59068276"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.59431"
                           xFract="0.87074439"
                           y3="1.89802"
                           yFract="0.42318154"
                           z3="10.43758"
                           zFract="0.47281527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29933"
                           xFract="0.94834636"
                           y3="4.16727"
                           yFract="0.92913233"
                           z3="8.84165"
                           zFract="0.38885807"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69553"
                           xFract="0.42519595"
                           y3="4.34519"
                           yFract="0.96880128"
                           z3="8.67913"
                           zFract="0.38841147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05153"
                           xFract="0.13375081"
                           y3="0.62614"
                           yFract="0.13960385"
                           z3="5.3278"
                           zFract="0.24712366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33037"
                           xFract="0.13265594"
                           y3="2.86211"
                           yFract="0.63813454"
                           z3="5.53149"
                           zFract="0.24930314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64172"
                           xFract="0.63488854"
                           y3="0.62273"
                           yFract="0.13884355"
                           z3="5.52021"
                           zFract="0.24872739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92085"
                           xFract="0.63591661"
                           y3="2.84009"
                           yFract="0.63322498"
                           z3="5.71693"
                           zFract="0.25060847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1886"
                           xFract="0.27704762"
                           y3="1.31523"
                           yFract="0.29324299"
                           z3="7.53655"
                           zFract="0.34683343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48093"
                           xFract="0.28191484"
                           y3="3.5210"
                           yFract="0.78504031"
                           z3="7.73077"
                           zFract="0.34857792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76683"
                           xFract="0.77913614"
                           y3="1.28244"
                           yFract="0.28593215"
                           z3="7.79424"
                           zFract="0.35159866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03938"
                           xFract="0.77848895"
                           y3="3.50343"
                           yFract="0.78112291"
                           z3="7.96878"
                           zFract="0.3524469"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.0071"
                           xFract="0.54970015"
                           y3="2.02579"
                           yFract="0.45166907"
                           z3="12.85093"
                           zFract="0.59097026"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.59935"
                           xFract="0.87218523"
                           y3="1.89382"
                           yFract="0.42224511"
                           z3="10.43755"
                           zFract="0.47280633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30019"
                           xFract="0.94831826"
                           y3="4.16902"
                           yFract="0.92952251"
                           z3="8.83851"
                           zFract="0.38870462"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69841"
                           xFract="0.42573274"
                           y3="4.34537"
                           yFract="0.96884141"
                           z3="8.67624"
                           zFract="0.3882666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05235"
                           xFract="0.13379161"
                           y3="0.6272"
                           yFract="0.13984018"
                           z3="5.32811"
                           zFract="0.24713414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33046"
                           xFract="0.13255006"
                           y3="2.86322"
                           yFract="0.63838203"
                           z3="5.53175"
                           zFract="0.24931328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6405"
                           xFract="0.63468044"
                           y3="0.62248"
                           yFract="0.13878781"
                           z3="5.52053"
                           zFract="0.24874641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91973"
                           xFract="0.63576338"
                           y3="2.83952"
                           yFract="0.63309789"
                           z3="5.71637"
                           zFract="0.25058625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18809"
                           xFract="0.27695457"
                           y3="1.31518"
                           yFract="0.29323184"
                           z3="7.53711"
                           zFract="0.34686139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47935"
                           xFract="0.28144834"
                           y3="3.52245"
                           yFract="0.7853636"
                           z3="7.73083"
                           zFract="0.34858288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76583"
                           xFract="0.7790772"
                           y3="1.28123"
                           yFract="0.28566237"
                           z3="7.79333"
                           zFract="0.35156066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0393"
                           xFract="0.77854789"
                           y3="3.50276"
                           yFract="0.78097353"
                           z3="7.9699"
                           zFract="0.35250105"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.01591"
                           xFract="0.55152888"
                           y3="2.02466"
                           yFract="0.45141713"
                           z3="12.85495"
                           zFract="0.59113627"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.60226"
                           xFract="0.87301659"
                           y3="1.8914"
                           yFract="0.42170555"
                           z3="10.43753"
                           zFract="0.47280103"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30068"
                           xFract="0.94829971"
                           y3="4.17004"
                           yFract="0.92974993"
                           z3="8.83668"
                           zFract="0.38861522"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70009"
                           xFract="0.42604532"
                           y3="4.34548"
                           yFract="0.96886594"
                           z3="8.67456"
                           zFract="0.38818235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05002"
                           xFract="0.13328674"
                           y3="0.62769"
                           yFract="0.13994943"
                           z3="5.3269"
                           zFract="0.247083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32988"
                           xFract="0.1323091"
                           y3="2.86438"
                           yFract="0.63864066"
                           z3="5.53335"
                           zFract="0.24938846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6399"
                           xFract="0.6348521"
                           y3="0.61989"
                           yFract="0.13821035"
                           z3="5.52086"
                           zFract="0.24876803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9179"
                           xFract="0.63552065"
                           y3="2.83852"
                           yFract="0.63287493"
                           z3="5.71708"
                           zFract="0.25062668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18799"
                           xFract="0.27679641"
                           y3="1.31643"
                           yFract="0.29351054"
                           z3="7.53709"
                           zFract="0.34685865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48064"
                           xFract="0.28172439"
                           y3="3.52221"
                           yFract="0.78531009"
                           z3="7.7287"
                           zFract="0.34847913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76367"
                           xFract="0.77861629"
                           y3="1.28162"
                           yFract="0.28574932"
                           z3="7.79314"
                           zFract="0.35155729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03943"
                           xFract="0.77877516"
                           y3="3.50094"
                           yFract="0.78056774"
                           z3="7.97229"
                           zFract="0.3526164"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.03056"
                           xFract="0.55451997"
                           y3="2.02323"
                           yFract="0.4510983"
                           z3="12.8596"
                           zFract="0.59131563"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.60794"
                           xFract="0.874439"
                           y3="1.88848"
                           yFract="0.42105451"
                           z3="10.43854"
                           zFract="0.47283714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30139"
                           xFract="0.94816709"
                           y3="4.17247"
                           yFract="0.93029172"
                           z3="8.83669"
                           zFract="0.38860958"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70166"
                           xFract="0.42646435"
                           y3="4.34444"
                           yFract="0.96863406"
                           z3="8.67151"
                           zFract="0.38803575"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04761"
                           xFract="0.13276417"
                           y3="0.6282"
                           yFract="0.14006314"
                           z3="5.32565"
                           zFract="0.24703016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32928"
                           xFract="0.13205872"
                           y3="2.86559"
                           yFract="0.63891044"
                           z3="5.53501"
                           zFract="0.24946644"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63929"
                           xFract="0.6350307"
                           y3="0.61722"
                           yFract="0.13761505"
                           z3="5.52119"
                           zFract="0.24878981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91601"
                           xFract="0.63527077"
                           y3="2.83748"
                           yFract="0.63264305"
                           z3="5.71783"
                           zFract="0.25066923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18788"
                           xFract="0.27663188"
                           y3="1.31772"
                           yFract="0.29379816"
                           z3="7.53707"
                           zFract="0.34685587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48197"
                           xFract="0.28200928"
                           y3="3.52196"
                           yFract="0.78525435"
                           z3="7.7265"
                           zFract="0.34837198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76144"
                           xFract="0.77813963"
                           y3="1.28203"
                           yFract="0.28584074"
                           z3="7.79295"
                           zFract="0.35155408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03957"
                           xFract="0.77901102"
                           y3="3.49906"
                           yFract="0.78014858"
                           z3="7.97475"
                           zFract="0.35273513"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.04569"
                           xFract="0.55760941"
                           y3="2.02175"
                           yFract="0.45076832"
                           z3="12.86441"
                           zFract="0.59150123"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.61381"
                           xFract="0.87590814"
                           y3="1.88547"
                           yFract="0.4203834"
                           z3="10.43957"
                           zFract="0.47287379"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30213"
                           xFract="0.94803139"
                           y3="4.17498"
                           yFract="0.93085135"
                           z3="8.8367"
                           zFract="0.38860372"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70328"
                           xFract="0.42689638"
                           y3="4.34337"
                           yFract="0.96839549"
                           z3="8.66836"
                           zFract="0.38788435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04542"
                           xFract="0.13235855"
                           y3="0.62804"
                           yFract="0.14002747"
                           z3="5.32464"
                           zFract="0.24698913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32712"
                           xFract="0.13200874"
                           y3="2.86228"
                           yFract="0.63817245"
                           z3="5.53436"
                           zFract="0.24944755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63692"
                           xFract="0.634738"
                           y3="0.61573"
                           yFract="0.13728284"
                           z3="5.52052"
                           zFract="0.24876754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91609"
                           xFract="0.63533288"
                           y3="2.83706"
                           yFract="0.63254941"
                           z3="5.7181"
                           zFract="0.25068243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18756"
                           xFract="0.27665109"
                           y3="1.31699"
                           yFract="0.2936354"
                           z3="7.53535"
                           zFract="0.34677692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48263"
                           xFract="0.28204359"
                           y3="3.5228"
                           yFract="0.78544164"
                           z3="7.7259"
                           zFract="0.34834039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7619"
                           xFract="0.7781486"
                           y3="1.28275"
                           yFract="0.28600127"
                           z3="7.7944"
                           zFract="0.35161991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04225"
                           xFract="0.77963132"
                           y3="3.49814"
                           yFract="0.77994346"
                           z3="7.97668"
                           zFract="0.35281993"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.05971"
                           xFract="0.56034987"
                           y3="2.02148"
                           yFract="0.45070812"
                           z3="12.86917"
                           zFract="0.59168566"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.62165"
                           xFract="0.87755711"
                           y3="1.88427"
                           yFract="0.42011585"
                           z3="10.4398"
                           zFract="0.47286402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30369"
                           xFract="0.94819637"
                           y3="4.17621"
                           yFract="0.93112559"
                           z3="8.83811"
                           zFract="0.38866365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70219"
                           xFract="0.42687001"
                           y3="4.34171"
                           yFract="0.96802538"
                           z3="8.66721"
                           zFract="0.38783604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04404"
                           xFract="0.13210286"
                           y3="0.62794"
                           yFract="0.14000517"
                           z3="5.3240"
                           zFract="0.2469631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32575"
                           xFract="0.13197711"
                           y3="2.86018"
                           yFract="0.63770423"
                           z3="5.53395"
                           zFract="0.24943568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63543"
                           xFract="0.63455545"
                           y3="0.61478"
                           yFract="0.13707103"
                           z3="5.5201"
                           zFract="0.24875363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91613"
                           xFract="0.63537171"
                           y3="2.83678"
                           yFract="0.63248698"
                           z3="5.71827"
                           zFract="0.2506908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18736"
                           xFract="0.27666462"
                           y3="1.31652"
                           yFract="0.29353061"
                           z3="7.53426"
                           zFract="0.34672689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48304"
                           xFract="0.28206288"
                           y3="3.52334"
                           yFract="0.78556204"
                           z3="7.72552"
                           zFract="0.34832038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76219"
                           xFract="0.77815469"
                           y3="1.2832"
                           yFract="0.2861016"
                           z3="7.79532"
                           zFract="0.3516617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04394"
                           xFract="0.78002358"
                           y3="3.49755"
                           yFract="0.77981191"
                           z3="7.97789"
                           zFract="0.35287309"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.06858"
                           xFract="0.56208358"
                           y3="2.02131"
                           yFract="0.45067022"
                           z3="12.87218"
                           zFract="0.59180227"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.62661"
                           xFract="0.87860154"
                           y3="1.8835"
                           yFract="0.41994417"
                           z3="10.43994"
                           zFract="0.47285759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30467"
                           xFract="0.94829921"
                           y3="4.17699"
                           yFract="0.9312995"
                           z3="8.83899"
                           zFract="0.38870101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70151"
                           xFract="0.42685517"
                           y3="4.34066"
                           yFract="0.96779127"
                           z3="8.66649"
                           zFract="0.38780581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04128"
                           xFract="0.1315926"
                           y3="0.62773"
                           yFract="0.13995835"
                           z3="5.32272"
                           zFract="0.24691106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32302"
                           xFract="0.13191467"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.53313"
                           zFract="0.24941189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63243"
                           xFract="0.63418648"
                           y3="0.61288"
                           yFract="0.1366474"
                           z3="5.51926"
                           zFract="0.24872585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91623"
                           xFract="0.63545102"
                           y3="2.83624"
                           yFract="0.63236658"
                           z3="5.71861"
                           zFract="0.25070745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18695"
                           xFract="0.27668975"
                           y3="1.31558"
                           yFract="0.29332103"
                           z3="7.53208"
                           zFract="0.34662685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48386"
                           xFract="0.28210368"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="7.72476"
                           zFract="0.34828041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76276"
                           xFract="0.77816493"
                           y3="1.2841"
                           yFract="0.28630226"
                           z3="7.79715"
                           zFract="0.35174484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04733"
                           xFract="0.7808089"
                           y3="3.49638"
                           yFract="0.77955105"
                           z3="7.98032"
                           zFract="0.35297984"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.08631"
                           xFract="0.56555017"
                           y3="2.02096"
                           yFract="0.45059218"
                           z3="12.87821"
                           zFract="0.592036"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.63653"
                           xFract="0.88068929"
                           y3="1.88197"
                           yFract="0.41960304"
                           z3="10.44023"
                           zFract="0.4728452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30665"
                           xFract="0.94850874"
                           y3="4.17855"
                           yFract="0.93164731"
                           z3="8.84077"
                           zFract="0.38877662"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70013"
                           xFract="0.4268216"
                           y3="4.33856"
                           yFract="0.96732306"
                           z3="8.66503"
                           zFract="0.38774446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04275"
                           xFract="0.13186457"
                           y3="0.62784"
                           yFract="0.13998288"
                           z3="5.3234"
                           zFract="0.2469387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32448"
                           xFract="0.13194927"
                           y3="2.85822"
                           yFract="0.63726723"
                           z3="5.53356"
                           zFract="0.24942423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63403"
                           xFract="0.63438363"
                           y3="0.61389"
                           yFract="0.13687259"
                           z3="5.51971"
                           zFract="0.24874076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91618"
                           xFract="0.63540914"
                           y3="2.83653"
                           yFract="0.63243124"
                           z3="5.71843"
                           zFract="0.25069862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18716"
                           xFract="0.27667482"
                           y3="1.31608"
                           yFract="0.29343251"
                           z3="7.53324"
                           zFract="0.34668011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48342"
                           xFract="0.28208192"
                           y3="3.52383"
                           yFract="0.78567129"
                           z3="7.72517"
                           zFract="0.34830197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76245"
                           xFract="0.77815831"
                           y3="1.28362"
                           yFract="0.28619524"
                           z3="7.79617"
                           zFract="0.35170033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04553"
                           xFract="0.78039205"
                           y3="3.4970"
                           yFract="0.77968928"
                           z3="7.97903"
                           zFract="0.35292317"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.07687"
                           xFract="0.56370404"
                           y3="2.02115"
                           yFract="0.45063454"
                           z3="12.8750"
                           zFract="0.59191158"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.63125"
                           xFract="0.87957745"
                           y3="1.88279"
                           yFract="0.41978587"
                           z3="10.44008"
                           zFract="0.47285199"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3056"
                           xFract="0.94839793"
                           y3="4.17772"
                           yFract="0.93146226"
                           z3="8.83982"
                           zFract="0.38873624"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70086"
                           xFract="0.42683834"
                           y3="4.33968"
                           yFract="0.96757277"
                           z3="8.66581"
                           zFract="0.38777726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04021"
                           xFract="0.13170337"
                           y3="0.62487"
                           yFract="0.13932069"
                           z3="5.32313"
                           zFract="0.24693826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32463"
                           xFract="0.13215485"
                           y3="2.85663"
                           yFract="0.63691272"
                           z3="5.53241"
                           zFract="0.24937223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63362"
                           xFract="0.63433102"
                           y3="0.61365"
                           yFract="0.13681908"
                           z3="5.51977"
                           zFract="0.24874518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91495"
                           xFract="0.63520467"
                           y3="2.83623"
                           yFract="0.63236435"
                           z3="5.71877"
                           zFract="0.2507187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18878"
                           xFract="0.27730898"
                           y3="1.31319"
                           yFract="0.29278815"
                           z3="7.53258"
                           zFract="0.34664914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48268"
                           xFract="0.2820055"
                           y3="3.52323"
                           yFract="0.78553751"
                           z3="7.72419"
                           zFract="0.3482589"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76323"
                           xFract="0.77824802"
                           y3="1.28417"
                           yFract="0.28631787"
                           z3="7.79714"
                           zFract="0.35174289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0464"
                           xFract="0.78045474"
                           y3="3.49795"
                           yFract="0.7799011"
                           z3="7.97959"
                           zFract="0.35294548"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.0895"
                           xFract="0.56607804"
                           y3="2.02176"
                           yFract="0.45077055"
                           z3="12.87905"
                           zFract="0.59206507"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.63909"
                           xFract="0.88107871"
                           y3="1.88292"
                           yFract="0.41981485"
                           z3="10.44071"
                           zFract="0.47285885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30723"
                           xFract="0.94864753"
                           y3="4.17831"
                           yFract="0.9315938"
                           z3="8.84164"
                           zFract="0.38881637"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70026"
                           xFract="0.42686784"
                           y3="4.33837"
                           yFract="0.9672807"
                           z3="8.66586"
                           zFract="0.38778354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.03803"
                           xFract="0.13156623"
                           y3="0.62231"
                           yFract="0.13874991"
                           z3="5.3229"
                           zFract="0.24693798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32477"
                           xFract="0.13233297"
                           y3="2.85527"
                           yFract="0.6366095"
                           z3="5.53142"
                           zFract="0.24932742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63327"
                           xFract="0.63428668"
                           y3="0.61344"
                           yFract="0.13677226"
                           z3="5.51982"
                           zFract="0.2487489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9139"
                           xFract="0.63503166"
                           y3="2.83596"
                           yFract="0.63230415"
                           z3="5.71907"
                           zFract="0.25073632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19018"
                           xFract="0.27785508"
                           y3="1.31071"
                           yFract="0.29223521"
                           z3="7.5320"
                           zFract="0.34662189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48203"
                           xFract="0.28193759"
                           y3="3.52271"
                           yFract="0.78542157"
                           z3="7.72334"
                           zFract="0.34822156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7639"
                           xFract="0.77832424"
                           y3="1.28465"
                           yFract="0.28642489"
                           z3="7.79798"
                           zFract="0.35177977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04715"
                           xFract="0.78050756"
                           y3="3.49878"
                           yFract="0.78008615"
                           z3="7.98008"
                           zFract="0.35296503"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.10037"
                           xFract="0.56811956"
                           y3="2.0223"
                           yFract="0.45089095"
                           z3="12.88254"
                           zFract="0.59219735"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.64584"
                           xFract="0.88237146"
                           y3="1.88303"
                           yFract="0.41983938"
                           z3="10.44126"
                           zFract="0.47286513"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30863"
                           xFract="0.94886044"
                           y3="4.17883"
                           yFract="0.93170974"
                           z3="8.8432"
                           zFract="0.38888501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69974"
                           xFract="0.42689281"
                           y3="4.33724"
                           yFract="0.96702875"
                           z3="8.6659"
                           zFract="0.38778881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.03366"
                           xFract="0.13129114"
                           y3="0.61718"
                           yFract="0.13760613"
                           z3="5.32244"
                           zFract="0.24693747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32504"
                           xFract="0.13268947"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.52944"
                           zFract="0.24923786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63256"
                           xFract="0.63419495"
                           y3="0.61303"
                           yFract="0.13668085"
                           z3="5.51992"
                           zFract="0.24875634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91179"
                           xFract="0.6346826"
                           y3="2.83543"
                           yFract="0.63218598"
                           z3="5.71966"
                           zFract="0.25077112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19297"
                           xFract="0.27894756"
                           y3="1.30573"
                           yFract="0.29112488"
                           z3="7.53085"
                           zFract="0.34656794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48075"
                           xFract="0.28180674"
                           y3="3.52166"
                           yFract="0.78518746"
                           z3="7.72165"
                           zFract="0.34814733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76523"
                           xFract="0.77847586"
                           y3="1.2856"
                           yFract="0.2866367"
                           z3="7.79965"
                           zFract="0.35185308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04865"
                           xFract="0.78061541"
                           y3="3.50042"
                           yFract="0.78045181"
                           z3="7.98106"
                           zFract="0.35300417"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.12213"
                           xFract="0.57220867"
                           y3="2.02336"
                           yFract="0.45112728"
                           z3="12.88952"
                           zFract="0.5924619"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.65934"
                           xFract="0.88495697"
                           y3="1.88325"
                           yFract="0.41988843"
                           z3="10.44235"
                           zFract="0.4728772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31144"
                           xFract="0.94929041"
                           y3="4.17985"
                           yFract="0.93193716"
                           z3="8.84633"
                           zFract="0.38902278"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69869"
                           xFract="0.4269397"
                           y3="4.33499"
                           yFract="0.96652709"
                           z3="8.66599"
                           zFract="0.38779984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.03677"
                           xFract="0.13148701"
                           y3="0.62083"
                           yFract="0.13841993"
                           z3="5.32277"
                           zFract="0.24693796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32485"
                           xFract="0.13243617"
                           y3="2.85448"
                           yFract="0.63643336"
                           z3="5.53085"
                           zFract="0.24930163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63306"
                           xFract="0.63425941"
                           y3="0.61332"
                           yFract="0.13674551"
                           z3="5.51985"
                           zFract="0.24875112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91329"
                           xFract="0.63493039"
                           y3="2.83581"
                           yFract="0.63227071"
                           z3="5.71924"
                           zFract="0.25074635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19098"
                           xFract="0.27816967"
                           y3="1.30927"
                           yFract="0.29191415"
                           z3="7.53167"
                           zFract="0.34660643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48166"
                           xFract="0.28189937"
                           y3="3.52241"
                           yFract="0.78535468"
                           z3="7.72285"
                           zFract="0.34820003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76428"
                           xFract="0.77836772"
                           y3="1.28492"
                           yFract="0.28648509"
                           z3="7.79846"
                           zFract="0.35180085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04758"
                           xFract="0.78053849"
                           y3="3.49925"
                           yFract="0.78019094"
                           z3="7.98036"
                           zFract="0.35297621"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.10663"
                           xFract="0.56929648"
                           y3="2.0226"
                           yFract="0.45095783"
                           z3="12.88455"
                           zFract="0.59227356"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.64972"
                           xFract="0.88311491"
                           y3="1.88309"
                           yFract="0.41985276"
                           z3="10.44157"
                           zFract="0.47286845"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30944"
                           xFract="0.94898482"
                           y3="4.17912"
                           yFract="0.9317744"
                           z3="8.8441"
                           zFract="0.38892462"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69944"
                           xFract="0.426907"
                           y3="4.33659"
                           yFract="0.96688383"
                           z3="8.66593"
                           zFract="0.38779218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0371"
                           xFract="0.13169297"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.32346"
                           zFract="0.24697168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32401"
                           xFract="0.13233042"
                           y3="2.85397"
                           yFract="0.63631965"
                           z3="5.53081"
                           zFract="0.24930302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63425"
                           xFract="0.63454833"
                           y3="0.61279"
                           yFract="0.13662734"
                           z3="5.5200"
                           zFract="0.24875564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91417"
                           xFract="0.63520936"
                           y3="2.83483"
                           yFract="0.63205221"
                           z3="5.71934"
                           zFract="0.25075016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19222"
                           xFract="0.27841273"
                           y3="1.30924"
                           yFract="0.29190746"
                           z3="7.53116"
                           zFract="0.34657886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47991"
                           xFract="0.28188424"
                           y3="3.5195"
                           yFract="0.78470587"
                           z3="7.72286"
                           zFract="0.34821041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76661"
                           xFract="0.77883595"
                           y3="1.28476"
                           yFract="0.28644941"
                           z3="7.79905"
                           zFract="0.35182221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04805"
                           xFract="0.78061714"
                           y3="3.49936"
                           yFract="0.78021547"
                           z3="7.9796"
                           zFract="0.35293883"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.11755"
                           xFract="0.57125547"
                           y3="2.02397"
                           yFract="0.45126329"
                           z3="12.88743"
                           zFract="0.59237555"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.65751"
                           xFract="0.884491"
                           y3="1.88426"
                           yFract="0.42011362"
                           z3="10.44346"
                           zFract="0.47293313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3097"
                           xFract="0.94901177"
                           y3="4.17933"
                           yFract="0.93182122"
                           z3="8.84507"
                           zFract="0.38896926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6994"
                           xFract="0.42715026"
                           y3="4.33433"
                           yFract="0.96637994"
                           z3="8.6677"
                           zFract="0.38787952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.03736"
                           xFract="0.13185652"
                           y3="0.61853"
                           yFract="0.13790712"
                           z3="5.32401"
                           zFract="0.24699856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32334"
                           xFract="0.13224531"
                           y3="2.85357"
                           yFract="0.63623047"
                           z3="5.53077"
                           zFract="0.24930374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63519"
                           xFract="0.63477782"
                           y3="0.61236"
                           yFract="0.13653146"
                           z3="5.52012"
                           zFract="0.2487593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91488"
                           xFract="0.63543436"
                           y3="2.83404"
                           yFract="0.63187607"
                           z3="5.71941"
                           zFract="0.25075273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1932"
                           xFract="0.27860553"
                           y3="1.30921"
                           yFract="0.29190077"
                           z3="7.53076"
                           zFract="0.34655722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47852"
                           xFract="0.28187318"
                           y3="3.51718"
                           yFract="0.78418861"
                           z3="7.72287"
                           zFract="0.34821877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76847"
                           xFract="0.77920887"
                           y3="1.28464"
                           yFract="0.28642266"
                           z3="7.79952"
                           zFract="0.35183921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04842"
                           xFract="0.78067756"
                           y3="3.49946"
                           yFract="0.78023776"
                           z3="7.97899"
                           zFract="0.35290884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.12627"
                           xFract="0.57281914"
                           y3="2.02507"
                           yFract="0.45150854"
                           z3="12.88973"
                           zFract="0.592457"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.66373"
                           xFract="0.88559133"
                           y3="1.88518"
                           yFract="0.42031874"
                           z3="10.44497"
                           zFract="0.47298484"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30991"
                           xFract="0.94903349"
                           y3="4.1795"
                           yFract="0.93185913"
                           z3="8.84584"
                           zFract="0.38900467"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69937"
                           xFract="0.42734438"
                           y3="4.33253"
                           yFract="0.96597861"
                           z3="8.66911"
                           zFract="0.38794909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.03953"
                           xFract="0.13230492"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.32468"
                           zFract="0.24702433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32301"
                           xFract="0.13221705"
                           y3="2.85325"
                           yFract="0.63615912"
                           z3="5.53085"
                           zFract="0.249309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6364"
                           xFract="0.63504729"
                           y3="0.61204"
                           yFract="0.13646012"
                           z3="5.52006"
                           zFract="0.24875352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91579"
                           xFract="0.63568914"
                           y3="2.83333"
                           yFract="0.63171777"
                           z3="5.71939"
                           zFract="0.25075035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19379"
                           xFract="0.27893949"
                           y3="1.30723"
                           yFract="0.29145931"
                           z3="7.53184"
                           zFract="0.34660975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4794"
                           xFract="0.28219435"
                           y3="3.51582"
                           yFract="0.78388538"
                           z3="7.72416"
                           zFract="0.34827932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77098"
                           xFract="0.77980852"
                           y3="1.28361"
                           yFract="0.28619301"
                           z3="7.79993"
                           zFract="0.35185301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04768"
                           xFract="0.7805034"
                           y3="3.49974"
                           yFract="0.78030019"
                           z3="7.97863"
                           zFract="0.35289353"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.13539"
                           xFract="0.57443792"
                           y3="2.02637"
                           yFract="0.45179839"
                           z3="12.89184"
                           zFract="0.592528"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.67048"
                           xFract="0.88674304"
                           y3="1.88656"
                           yFract="0.42062643"
                           z3="10.44743"
                           zFract="0.47307904"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30923"
                           xFract="0.94887759"
                           y3="4.17972"
                           yFract="0.93190818"
                           z3="8.84599"
                           zFract="0.38901334"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69926"
                           xFract="0.4275097"
                           y3="4.33085"
                           yFract="0.96560404"
                           z3="8.66934"
                           zFract="0.38796306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04312"
                           xFract="0.13304673"
                           y3="0.61784"
                           yFract="0.13775328"
                           z3="5.32578"
                           zFract="0.24706655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32246"
                           xFract="0.13216847"
                           y3="2.85273"
                           yFract="0.63604318"
                           z3="5.53098"
                           zFract="0.24931758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6384"
                           xFract="0.6354917"
                           y3="0.61152"
                           yFract="0.13634418"
                           z3="5.51997"
                           zFract="0.24874437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91729"
                           xFract="0.63610908"
                           y3="2.83216"
                           yFract="0.63145691"
                           z3="5.71936"
                           zFract="0.25074656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19476"
                           xFract="0.27949131"
                           y3="1.30395"
                           yFract="0.29072801"
                           z3="7.53364"
                           zFract="0.34669729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48087"
                           xFract="0.28272843"
                           y3="3.51357"
                           yFract="0.78338372"
                           z3="7.72631"
                           zFract="0.34838021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77512"
                           xFract="0.78079881"
                           y3="1.2819"
                           yFract="0.28581175"
                           z3="7.80062"
                           zFract="0.35187646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04647"
                           xFract="0.78021838"
                           y3="3.5002"
                           yFract="0.78040275"
                           z3="7.97804"
                           zFract="0.35286844"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.15047"
                           xFract="0.57711342"
                           y3="2.02853"
                           yFract="0.45227998"
                           z3="12.89531"
                           zFract="0.59264448"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.68163"
                           xFract="0.88864544"
                           y3="1.88884"
                           yFract="0.42113477"
                           z3="10.45151"
                           zFract="0.47323543"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30811"
                           xFract="0.94861997"
                           y3="4.18009"
                           yFract="0.93199067"
                           z3="8.84624"
                           zFract="0.38902774"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69909"
                           xFract="0.42778447"
                           y3="4.32808"
                           yFract="0.96498644"
                           z3="8.66971"
                           zFract="0.38798562"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04601"
                           xFract="0.13366209"
                           y3="0.61733"
                           yFract="0.13763957"
                           z3="5.32596"
                           zFract="0.24706755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32424"
                           xFract="0.13255369"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.53256"
                           zFract="0.24938756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64008"
                           xFract="0.63578761"
                           y3="0.61178"
                           yFract="0.13640215"
                           z3="5.52012"
                           zFract="0.24874616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91732"
                           xFract="0.6361693"
                           y3="2.83167"
                           yFract="0.63134766"
                           z3="5.71947"
                           zFract="0.25075248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19644"
                           xFract="0.27989718"
                           y3="1.30322"
                           yFract="0.29056525"
                           z3="7.5353"
                           zFract="0.34677193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48121"
                           xFract="0.282913"
                           y3="3.5125"
                           yFract="0.78314516"
                           z3="7.72772"
                           zFract="0.3484475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77704"
                           xFract="0.78135881"
                           y3="1.2802"
                           yFract="0.28543272"
                           z3="7.80041"
                           zFract="0.35186386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04794"
                           xFract="0.78064252"
                           y3="3.49894"
                           yFract="0.78012183"
                           z3="7.97797"
                           zFract="0.352863"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.16153"
                           xFract="0.5790584"
                           y3="2.03027"
                           yFract="0.45266793"
                           z3="12.89838"
                           zFract="0.59275441"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.69042"
                           xFract="0.89021819"
                           y3="1.88998"
                           yFract="0.42138895"
                           z3="10.45362"
                           zFract="0.47330765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30707"
                           xFract="0.94841113"
                           y3="4.18016"
                           yFract="0.93200628"
                           z3="8.84553"
                           zFract="0.38899715"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69847"
                           xFract="0.42787785"
                           y3="4.32616"
                           yFract="0.96455836"
                           z3="8.67044"
                           zFract="0.38802504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.04894"
                           xFract="0.1342863"
                           y3="0.61681"
                           yFract="0.13752363"
                           z3="5.32614"
                           zFract="0.24706845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32603"
                           xFract="0.13294307"
                           y3="2.85197"
                           yFract="0.63587373"
                           z3="5.53417"
                           zFract="0.24945896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64179"
                           xFract="0.63608822"
                           y3="0.61205"
                           yFract="0.13646235"
                           z3="5.52028"
                           zFract="0.24874832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91734"
                           xFract="0.6362287"
                           y3="2.83117"
                           yFract="0.63123618"
                           z3="5.71958"
                           zFract="0.25075844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19813"
                           xFract="0.28030609"
                           y3="1.30248"
                           yFract="0.29040026"
                           z3="7.5370"
                           zFract="0.34684845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48155"
                           xFract="0.28309979"
                           y3="3.51141"
                           yFract="0.78290213"
                           z3="7.72916"
                           zFract="0.34851623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77899"
                           xFract="0.78192683"
                           y3="1.27848"
                           yFract="0.28504923"
                           z3="7.8002"
                           zFract="0.3518512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04944"
                           xFract="0.78107467"
                           y3="3.49766"
                           yFract="0.77983644"
                           z3="7.97789"
                           zFract="0.35285704"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.17274"
                           xFract="0.58102903"
                           y3="2.03204"
                           yFract="0.45306257"
                           z3="12.90149"
                           zFract="0.59286575"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.69932"
                           xFract="0.89180999"
                           y3="1.89114"
                           yFract="0.42164758"
                           z3="10.45576"
                           zFract="0.47338093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30602"
                           xFract="0.94820147"
                           y3="4.18022"
                           yFract="0.93201966"
                           z3="8.84481"
                           zFract="0.38896613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69785"
                           xFract="0.42797455"
                           y3="4.32421"
                           yFract="0.96412359"
                           z3="8.67117"
                           zFract="0.3880645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05014"
                           xFract="0.13454161"
                           y3="0.6166"
                           yFract="0.13747681"
                           z3="5.32621"
                           zFract="0.24706864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32677"
                           xFract="0.13310279"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.53483"
                           zFract="0.24948819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64248"
                           xFract="0.6362094"
                           y3="0.61216"
                           yFract="0.13648687"
                           z3="5.52035"
                           zFract="0.24874945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91736"
                           xFract="0.63625478"
                           y3="2.83097"
                           yFract="0.63119158"
                           z3="5.71962"
                           zFract="0.25076061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19883"
                           xFract="0.28047474"
                           y3="1.30218"
                           yFract="0.29033337"
                           z3="7.53769"
                           zFract="0.34687946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48169"
                           xFract="0.28317684"
                           y3="3.51096"
                           yFract="0.7828018"
                           z3="7.72975"
                           zFract="0.3485444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77979"
                           xFract="0.78215924"
                           y3="1.27778"
                           yFract="0.28489316"
                           z3="7.80011"
                           zFract="0.35184582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05005"
                           xFract="0.78125035"
                           y3="3.49714"
                           yFract="0.7797205"
                           z3="7.97786"
                           zFract="0.35285473"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.17733"
                           xFract="0.58183645"
                           y3="2.03276"
                           yFract="0.4532231"
                           z3="12.90276"
                           zFract="0.59291118"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.70296"
                           xFract="0.8924615"
                           y3="1.89161"
                           yFract="0.42175237"
                           z3="10.45664"
                           zFract="0.47341114"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30558"
                           xFract="0.94811307"
                           y3="4.18025"
                           yFract="0.93202634"
                           z3="8.84451"
                           zFract="0.38895321"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6976"
                           xFract="0.42801507"
                           y3="4.32341"
                           yFract="0.96394522"
                           z3="8.67147"
                           zFract="0.38808071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05197"
                           xFract="0.13489652"
                           y3="0.61659"
                           yFract="0.13747458"
                           z3="5.32611"
                           zFract="0.24705866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3293"
                           xFract="0.13359302"
                           y3="2.85181"
                           yFract="0.63583806"
                           z3="5.53611"
                           zFract="0.24954126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64482"
                           xFract="0.63674509"
                           y3="0.61141"
                           yFract="0.13631965"
                           z3="5.52094"
                           zFract="0.24877177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91875"
                           xFract="0.63650462"
                           y3="2.83114"
                           yFract="0.63122949"
                           z3="5.72031"
                           zFract="0.25078885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20208"
                           xFract="0.2811908"
                           y3="1.30139"
                           yFract="0.29015723"
                           z3="7.53971"
                           zFract="0.34696665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48309"
                           xFract="0.28353079"
                           y3="3.51021"
                           yFract="0.78263458"
                           z3="7.73035"
                           zFract="0.3485699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78011"
                           xFract="0.7821689"
                           y3="1.27825"
                           yFract="0.28499795"
                           z3="7.79846"
                           zFract="0.35176631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05008"
                           xFract="0.78164043"
                           y3="3.49368"
                           yFract="0.77894906"
                           z3="7.97785"
                           zFract="0.35285995"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.18891"
                           xFract="0.58380865"
                           y3="2.03516"
                           yFract="0.4537582"
                           z3="12.90709"
                           zFract="0.59307791"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.7127"
                           xFract="0.89436452"
                           y3="1.89143"
                           yFract="0.42171224"
                           z3="10.45682"
                           zFract="0.47339182"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30611"
                           xFract="0.94813891"
                           y3="4.18094"
                           yFract="0.93218019"
                           z3="8.84491"
                           zFract="0.38896938"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69757"
                           xFract="0.42823695"
                           y3="4.32136"
                           yFract="0.96348816"
                           z3="8.67216"
                           zFract="0.38811675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05284"
                           xFract="0.13506471"
                           y3="0.61659"
                           yFract="0.13747458"
                           z3="5.32606"
                           zFract="0.24705379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3305"
                           xFract="0.13382613"
                           y3="2.8518"
                           yFract="0.63583583"
                           z3="5.53672"
                           zFract="0.24956657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64594"
                           xFract="0.6370016"
                           y3="0.61105"
                           yFract="0.13623939"
                           z3="5.52122"
                           zFract="0.24878234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91942"
                           xFract="0.63662527"
                           y3="2.83122"
                           yFract="0.63124732"
                           z3="5.72064"
                           zFract="0.25080234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20363"
                           xFract="0.28153155"
                           y3="1.30102"
                           yFract="0.29007474"
                           z3="7.54067"
                           zFract="0.34700805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48375"
                           xFract="0.28369726"
                           y3="3.50986"
                           yFract="0.78255654"
                           z3="7.73064"
                           zFract="0.34858225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78026"
                           xFract="0.78217347"
                           y3="1.27847"
                           yFract="0.285047"
                           z3="7.79767"
                           zFract="0.35172826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05009"
                           xFract="0.7818245"
                           y3="3.49204"
                           yFract="0.7785834"
                           z3="7.97784"
                           zFract="0.35286219"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.19441"
                           xFract="0.58474535"
                           y3="2.0363"
                           yFract="0.45401238"
                           z3="12.90915"
                           zFract="0.59315727"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.71733"
                           xFract="0.89526963"
                           y3="1.89134"
                           yFract="0.42169217"
                           z3="10.45691"
                           zFract="0.47338285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30636"
                           xFract="0.9481517"
                           y3="4.18126"
                           yFract="0.93225153"
                           z3="8.8451"
                           zFract="0.38897709"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69755"
                           xFract="0.42834192"
                           y3="4.32038"
                           yFract="0.96326966"
                           z3="8.67249"
                           zFract="0.388134"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" 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"/>
                     <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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05379"
                           xFract="0.13512954"
                           y3="0.61766"
                           yFract="0.13771315"
                           z3="5.32642"
                           zFract="0.24706624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33198"
                           xFract="0.13416334"
                           y3="2.85134"
                           yFract="0.63573327"
                           z3="5.53637"
                           zFract="0.24954657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64743"
                           xFract="0.63746513"
                           y3="0.60947"
                           yFract="0.13588711"
                           z3="5.52171"
                           zFract="0.24880378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92235"
                           xFract="0.63710398"
                           y3="2.83201"
                           yFract="0.63142346"
                           z3="5.72031"
                           zFract="0.250777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20557"
                           xFract="0.28209541"
                           y3="1.29932"
                           yFract="0.2896957"
                           z3="7.54184"
                           zFract="0.34706046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48384"
                           xFract="0.28353696"
                           y3="3.51146"
                           yFract="0.78291328"
                           z3="7.73072"
                           zFract="0.34858309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7806"
                           xFract="0.78230695"
                           y3="1.27786"
                           yFract="0.28491099"
                           z3="7.79661"
                           zFract="0.35167832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05136"
                           xFract="0.78226661"
                           y3="3.49027"
                           yFract="0.77818877"
                           z3="7.98001"
                           zFract="0.3529638"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.20525"
                           xFract="0.58659226"
                           y3="2.03854"
                           yFract="0.45451181"
                           z3="12.91189"
                           zFract="0.59325144"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.72546"
                           xFract="0.89706907"
                           y3="1.88929"
                           yFract="0.42123511"
                           z3="10.45674"
                           zFract="0.4733548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30786"
                           xFract="0.94829842"
                           y3="4.18255"
                           yFract="0.93253915"
                           z3="8.8445"
                           zFract="0.38894232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.6989"
                           xFract="0.42878506"
                           y3="4.31874"
                           yFract="0.962904"
                           z3="8.67279"
                           zFract="0.38814699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05538"
                           xFract="0.13523702"
                           y3="0.61946"
                           yFract="0.13811448"
                           z3="5.32703"
                           zFract="0.2470874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33445"
                           xFract="0.13472638"
                           y3="2.85057"
                           yFract="0.63556159"
                           z3="5.5358"
                           zFract="0.24951385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64991"
                           xFract="0.63823557"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.52253"
                           zFract="0.24883966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92723"
                           xFract="0.63790305"
                           y3="2.83331"
                           yFract="0.63171331"
                           z3="5.71976"
                           zFract="0.25073482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2088"
                           xFract="0.28303306"
                           y3="1.2965"
                           yFract="0.28906696"
                           z3="7.54379"
                           zFract="0.34714779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48399"
                           xFract="0.28326831"
                           y3="3.51414"
                           yFract="0.78351081"
                           z3="7.73084"
                           zFract="0.34858384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78116"
                           xFract="0.7825285"
                           y3="1.27684"
                           yFract="0.28468358"
                           z3="7.79483"
                           zFract="0.35159448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05348"
                           xFract="0.78300299"
                           y3="3.48733"
                           yFract="0.77753327"
                           z3="7.98363"
                           zFract="0.35313327"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.2233"
                           xFract="0.5896687"
                           y3="2.04226"
                           yFract="0.45534122"
                           z3="12.91646"
                           zFract="0.59340862"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.73899"
                           xFract="0.90006243"
                           y3="1.88589"
                           yFract="0.42047704"
                           z3="10.45646"
                           zFract="0.47330824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31036"
                           xFract="0.94854296"
                           y3="4.1847"
                           yFract="0.93301851"
                           z3="8.84351"
                           zFract="0.38888483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70114"
                           xFract="0.42952243"
                           y3="4.3160"
                           yFract="0.96229309"
                           z3="8.67329"
                           zFract="0.38816868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0558"
                           xFract="0.13529045"
                           y3="0.61971"
                           yFract="0.13817022"
                           z3="5.3272"
                           zFract="0.24709379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33532"
                           xFract="0.134939"
                           y3="2.85017"
                           yFract="0.63547241"
                           z3="5.53581"
                           zFract="0.24951248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65044"
                           xFract="0.63837691"
                           y3="0.6065"
                           yFract="0.13522492"
                           z3="5.5227"
                           zFract="0.24884673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92801"
                           xFract="0.63801831"
                           y3="2.83363"
                           yFract="0.63178466"
                           z3="5.71969"
                           zFract="0.25072873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20941"
                           xFract="0.28319542"
                           y3="1.2961"
                           yFract="0.28897778"
                           z3="7.54396"
                           zFract="0.34715471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48435"
                           xFract="0.28332125"
                           y3="3.51429"
                           yFract="0.78354425"
                           z3="7.73046"
                           zFract="0.34856464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78148"
                           xFract="0.7825737"
                           y3="1.27699"
                           yFract="0.28471702"
                           z3="7.79438"
                           zFract="0.35157209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05404"
                           xFract="0.78318789"
                           y3="3.48664"
                           yFract="0.77737942"
                           z3="7.98457"
                           zFract="0.35317713"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.22832"
                           xFract="0.59051815"
                           y3="2.04335"
                           yFract="0.45558424"
                           z3="12.91733"
                           zFract="0.59343333"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.74247"
                           xFract="0.90086293"
                           y3="1.88474"
                           yFract="0.42022064"
                           z3="10.45647"
                           zFract="0.47330059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31093"
                           xFract="0.94857653"
                           y3="4.18539"
                           yFract="0.93317236"
                           z3="8.84342"
                           zFract="0.38887779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70186"
                           xFract="0.42974825"
                           y3="4.31522"
                           yFract="0.96211919"
                           z3="8.67357"
                           zFract="0.38818111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05685"
                           xFract="0.13542237"
                           y3="0.62035"
                           yFract="0.13831291"
                           z3="5.32762"
                           zFract="0.24710949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3375"
                           xFract="0.13547375"
                           y3="2.84915"
                           yFract="0.63524499"
                           z3="5.53583"
                           zFract="0.24950884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65175"
                           xFract="0.63872791"
                           y3="0.60562"
                           yFract="0.13502872"
                           z3="5.52313"
                           zFract="0.2488647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92995"
                           xFract="0.63830563"
                           y3="2.83442"
                           yFract="0.63196079"
                           z3="5.71954"
                           zFract="0.25071474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21096"
                           xFract="0.28360503"
                           y3="1.29511"
                           yFract="0.28875705"
                           z3="7.54437"
                           zFract="0.34717123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48525"
                           xFract="0.28345305"
                           y3="3.51467"
                           yFract="0.78362898"
                           z3="7.72953"
                           zFract="0.34851756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78228"
                           xFract="0.78268616"
                           y3="1.27737"
                           yFract="0.28480174"
                           z3="7.79327"
                           zFract="0.35151681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05544"
                           xFract="0.78365069"
                           y3="3.48491"
                           yFract="0.7769937"
                           z3="7.98693"
                           zFract="0.35328725"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.24086"
                           xFract="0.59264263"
                           y3="2.04605"
                           yFract="0.45618623"
                           z3="12.9195"
                           zFract="0.59349495"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.75119"
                           xFract="0.90286862"
                           y3="1.88186"
                           yFract="0.41957852"
                           z3="10.4565"
                           zFract="0.47328165"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31237"
                           xFract="0.94866278"
                           y3="4.18712"
                           yFract="0.93355808"
                           z3="8.84319"
                           zFract="0.3888599"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70366"
                           xFract="0.43031615"
                           y3="4.31324"
                           yFract="0.96167773"
                           z3="8.67427"
                           zFract="0.38821222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05896"
                           xFract="0.13568924"
                           y3="0.62162"
                           yFract="0.13859607"
                           z3="5.32847"
                           zFract="0.24714136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34187"
                           xFract="0.13654294"
                           y3="2.84713"
                           yFract="0.63479461"
                           z3="5.53587"
                           zFract="0.24950149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65438"
                           xFract="0.63942961"
                           y3="0.60388"
                           yFract="0.13464077"
                           z3="5.52399"
                           zFract="0.24890056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93384"
                           xFract="0.63888109"
                           y3="2.83601"
                           yFract="0.6323153"
                           z3="5.71924"
                           zFract="0.25068672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21406"
                           xFract="0.28442647"
                           y3="1.29311"
                           yFract="0.28831113"
                           z3="7.54519"
                           zFract="0.34720428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48705"
                           xFract="0.28371774"
                           y3="3.51542"
                           yFract="0.7837962"
                           z3="7.72766"
                           zFract="0.34842294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78388"
                           xFract="0.78291108"
                           y3="1.27813"
                           yFract="0.28497119"
                           z3="7.79105"
                           zFract="0.35140626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05825"
                           xFract="0.78457822"
                           y3="3.48145"
                           yFract="0.77622226"
                           z3="7.99166"
                           zFract="0.35350794"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26596"
                           xFract="0.59689434"
                           y3="2.05146"
                           yFract="0.45739244"
                           z3="12.92384"
                           zFract="0.59361812"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76862"
                           xFract="0.90687918"
                           y3="1.87609"
                           yFract="0.41829204"
                           z3="10.45656"
                           zFract="0.47324382"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31525"
                           xFract="0.9488364"
                           y3="4.19057"
                           yFract="0.93432729"
                           z3="8.84274"
                           zFract="0.38882461"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70726"
                           xFract="0.43145083"
                           y3="4.30929"
                           yFract="0.96079704"
                           z3="8.67568"
                           zFract="0.38827491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05814"
                           xFract="0.13558514"
                           y3="0.62113"
                           yFract="0.13848682"
                           z3="5.32814"
                           zFract="0.24712899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34018"
                           xFract="0.13612958"
                           y3="2.84791"
                           yFract="0.63496852"
                           z3="5.53585"
                           zFract="0.24950412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65336"
                           xFract="0.639158"
                           y3="0.60455"
                           yFract="0.13479015"
                           z3="5.52365"
                           zFract="0.24888636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93233"
                           xFract="0.63865691"
                           y3="2.8354"
                           yFract="0.6321793"
                           z3="5.71936"
                           zFract="0.25069775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21286"
                           xFract="0.28410896"
                           y3="1.29388"
                           yFract="0.28848281"
                           z3="7.54487"
                           zFract="0.34719137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48635"
                           xFract="0.28361462"
                           y3="3.51513"
                           yFract="0.78373154"
                           z3="7.72839"
                           zFract="0.34845986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78326"
                           xFract="0.78282343"
                           y3="1.27784"
                           yFract="0.28490654"
                           z3="7.79191"
                           zFract="0.35144908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05716"
                           xFract="0.78421866"
                           y3="3.48279"
                           yFract="0.77652103"
                           z3="7.98983"
                           zFract="0.35342256"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.25623"
                           xFract="0.59524648"
                           y3="2.04936"
                           yFract="0.45692423"
                           z3="12.92216"
                           zFract="0.59357049"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76186"
                           xFract="0.90532349"
                           y3="1.87833"
                           yFract="0.41879147"
                           z3="10.45653"
                           zFract="0.47325817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31413"
                           xFract="0.9487687"
                           y3="4.18923"
                           yFract="0.93402852"
                           z3="8.84291"
                           zFract="0.3888381"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70586"
                           xFract="0.43101024"
                           y3="4.31082"
                           yFract="0.96113816"
                           z3="8.67513"
                           zFract="0.38825047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05841"
                           xFract="0.13570397"
                           y3="0.62053"
                           yFract="0.13835304"
                           z3="5.32788"
                           zFract="0.24711695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34065"
                           xFract="0.13625932"
                           y3="2.84756"
                           yFract="0.63489048"
                           z3="5.53629"
                           zFract="0.24952409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65342"
                           xFract="0.63908853"
                           y3="0.60528"
                           yFract="0.13495291"
                           z3="5.52346"
                           zFract="0.24887601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.63844688"
                           y3="2.83515"
                           yFract="0.63212356"
                           z3="5.71959"
                           zFract="0.25071256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21274"
                           xFract="0.28405133"
                           y3="1.29419"
                           yFract="0.28855192"
                           z3="7.54442"
                           zFract="0.34716998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48728"
                           xFract="0.28393546"
                           y3="3.51386"
                           yFract="0.78344838"
                           z3="7.72773"
                           zFract="0.34842818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78391"
                           xFract="0.78286135"
                           y3="1.27863"
                           yFract="0.28508267"
                           z3="7.7919"
                           zFract="0.35144541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05746"
                           xFract="0.78423557"
                           y3="3.48316"
                           yFract="0.77660352"
                           z3="7.98971"
                           zFract="0.35341542"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.25815"
                           xFract="0.5955477"
                           y3="2.04999"
                           yFract="0.45706469"
                           z3="12.92179"
                           zFract="0.59354645"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76276"
                           xFract="0.90558301"
                           y3="1.87756"
                           yFract="0.41861979"
                           z3="10.45676"
                           zFract="0.47326771"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31415"
                           xFract="0.94872703"
                           y3="4.18964"
                           yFract="0.93411993"
                           z3="8.84315"
                           zFract="0.38884867"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70608"
                           xFract="0.43107499"
                           y3="4.31062"
                           yFract="0.96109357"
                           z3="8.67539"
                           zFract="0.38826242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05894"
                           xFract="0.13593638"
                           y3="0.61936"
                           yFract="0.13809218"
                           z3="5.32737"
                           zFract="0.24709333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34158"
                           xFract="0.13651464"
                           y3="2.84688"
                           yFract="0.63473887"
                           z3="5.53714"
                           zFract="0.24956262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65353"
                           xFract="0.63895208"
                           y3="0.6067"
                           yFract="0.13526951"
                           z3="5.52307"
                           zFract="0.24885493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92868"
                           xFract="0.63803344"
                           y3="2.83466"
                           yFract="0.63201431"
                           z3="5.72006"
                           zFract="0.25074253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21251"
                           xFract="0.28393912"
                           y3="1.2948"
                           yFract="0.28868793"
                           z3="7.54354"
                           zFract="0.34712814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4891"
                           xFract="0.28456276"
                           y3="3.51138"
                           yFract="0.78289544"
                           z3="7.72645"
                           zFract="0.34836672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78519"
                           xFract="0.78293778"
                           y3="1.28017"
                           yFract="0.28542603"
                           z3="7.79187"
                           zFract="0.35143773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05805"
                           xFract="0.78426967"
                           y3="3.48388"
                           yFract="0.77676406"
                           z3="7.9895"
                           zFract="0.35340261"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.2619"
                           xFract="0.59613719"
                           y3="2.05121"
                           yFract="0.4573367"
                           z3="12.92106"
                           zFract="0.59349918"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76454"
                           xFract="0.90609484"
                           y3="1.87605"
                           yFract="0.41828312"
                           z3="10.4572"
                           zFract="0.47328584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31419"
                           xFract="0.94864702"
                           y3="4.19043"
                           yFract="0.93429607"
                           z3="8.84363"
                           zFract="0.38886987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70651"
                           xFract="0.43120143"
                           y3="4.31023"
                           yFract="0.96100662"
                           z3="8.6759"
                           zFract="0.38828588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05893"
                           xFract="0.13600886"
                           y3="0.61869"
                           yFract="0.1379428"
                           z3="5.32697"
                           zFract="0.24707562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34072"
                           xFract="0.1363506"
                           y3="2.84686"
                           yFract="0.63473441"
                           z3="5.53723"
                           zFract="0.24956938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65353"
                           xFract="0.63890988"
                           y3="0.60708"
                           yFract="0.13535424"
                           z3="5.52267"
                           zFract="0.24883543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9282"
                           xFract="0.63798174"
                           y3="2.83429"
                           yFract="0.63193181"
                           z3="5.71998"
                           zFract="0.25074076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21224"
                           xFract="0.28392579"
                           y3="1.29445"
                           yFract="0.28860989"
                           z3="7.54314"
                           zFract="0.34711064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48923"
                           xFract="0.28463787"
                           y3="3.51093"
                           yFract="0.78279511"
                           z3="7.72685"
                           zFract="0.34838596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78618"
                           xFract="0.78315694"
                           y3="1.27992"
                           yFract="0.28537029"
                           z3="7.79212"
                           zFract="0.35144708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05886"
                           xFract="0.78426745"
                           y3="3.48531"
                           yFract="0.77708289"
                           z3="7.98899"
                           zFract="0.35337384"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.2633"
                           xFract="0.59632455"
                           y3="2.05196"
                           yFract="0.45750392"
                           z3="12.92046"
                           zFract="0.59346559"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76525"
                           xFract="0.90633761"
                           y3="1.8751"
                           yFract="0.41807131"
                           z3="10.45729"
                           zFract="0.47328962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31466"
                           xFract="0.94869902"
                           y3="4.19078"
                           yFract="0.93437411"
                           z3="8.84328"
                           zFract="0.38885143"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70658"
                           xFract="0.43119053"
                           y3="4.31045"
                           yFract="0.96105567"
                           z3="8.67584"
                           zFract="0.38828248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05892"
                           xFract="0.13607911"
                           y3="0.61804"
                           yFract="0.13779787"
                           z3="5.32658"
                           zFract="0.24705834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33989"
                           xFract="0.13619236"
                           y3="2.84684"
                           yFract="0.63472995"
                           z3="5.53733"
                           zFract="0.24957652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65353"
                           xFract="0.63886879"
                           y3="0.60745"
                           yFract="0.13543673"
                           z3="5.52229"
                           zFract="0.2488169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92773"
                           xFract="0.63793086"
                           y3="2.83393"
                           yFract="0.63185154"
                           z3="5.71991"
                           zFract="0.25073941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21198"
                           xFract="0.28391329"
                           y3="1.29411"
                           yFract="0.28853409"
                           z3="7.54276"
                           zFract="0.34709404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48935"
                           xFract="0.28470994"
                           y3="3.51049"
                           yFract="0.78269701"
                           z3="7.72724"
                           zFract="0.34840473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78715"
                           xFract="0.78337112"
                           y3="1.27968"
                           yFract="0.28531678"
                           z3="7.79238"
                           zFract="0.35145694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05965"
                           xFract="0.78426469"
                           y3="3.48671"
                           yFract="0.77739503"
                           z3="7.98849"
                           zFract="0.35334565"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26467"
                           xFract="0.59650834"
                           y3="2.05269"
                           yFract="0.45766668"
                           z3="12.91988"
                           zFract="0.59343307"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76594"
                           xFract="0.90657429"
                           y3="1.87417"
                           yFract="0.41786396"
                           z3="10.45738"
                           zFract="0.47329342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31513"
                           xFract="0.94875101"
                           y3="4.19113"
                           yFract="0.93445214"
                           z3="8.84294"
                           zFract="0.38883345"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70666"
                           xFract="0.43118157"
                           y3="4.31067"
                           yFract="0.96110472"
                           z3="8.67578"
                           zFract="0.38827906"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.0589"
                           xFract="0.13622074"
                           y3="0.61673"
                           yFract="0.1375058"
                           z3="5.32579"
                           zFract="0.24702334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33821"
                           xFract="0.13587312"
                           y3="2.84679"
                           yFract="0.6347188"
                           z3="5.53752"
                           zFract="0.24959041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65354"
                           xFract="0.63878965"
                           y3="0.60818"
                           yFract="0.13559949"
                           z3="5.52152"
                           zFract="0.24877935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.6378302"
                           y3="2.8332"
                           yFract="0.63168878"
                           z3="5.71975"
                           zFract="0.2507358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21146"
                           xFract="0.28388717"
                           y3="1.29344"
                           yFract="0.2883847"
                           z3="7.54199"
                           zFract="0.34706036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48959"
                           xFract="0.28485296"
                           y3="3.50962"
                           yFract="0.78250303"
                           z3="7.72803"
                           zFract="0.34844274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78909"
                           xFract="0.7838006"
                           y3="1.27919"
                           yFract="0.28520753"
                           z3="7.79288"
                           zFract="0.35147574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06124"
                           xFract="0.78426111"
                           y3="3.48951"
                           yFract="0.77801932"
                           z3="7.9875"
                           zFract="0.35328971"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26741"
                           xFract="0.5968748"
                           y3="2.05416"
                           yFract="0.45799443"
                           z3="12.91871"
                           zFract="0.59336755"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76733"
                           xFract="0.90705071"
                           y3="1.8723"
                           yFract="0.41744702"
                           z3="10.45755"
                           zFract="0.47330055"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31605"
                           xFract="0.94885335"
                           y3="4.19181"
                           yFract="0.93460376"
                           z3="8.84226"
                           zFract="0.3887976"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7068"
                           xFract="0.43115976"
                           y3="4.31111"
                           yFract="0.96120282"
                           z3="8.67565"
                           zFract="0.38827179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05891"
                           xFract="0.13617714"
                           y3="0.61714"
                           yFract="0.13759721"
                           z3="5.32604"
                           zFract="0.24703442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33874"
                           xFract="0.13597447"
                           y3="2.8468"
                           yFract="0.63472103"
                           z3="5.53746"
                           zFract="0.24958604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65354"
                           xFract="0.63881519"
                           y3="0.60795"
                           yFract="0.13554821"
                           z3="5.52176"
                           zFract="0.24879105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92708"
                           xFract="0.63786072"
                           y3="2.83343"
                           yFract="0.63174006"
                           z3="5.7198"
                           zFract="0.25073694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21162"
                           xFract="0.28389478"
                           y3="1.29365"
                           yFract="0.28843152"
                           z3="7.54223"
                           zFract="0.34707086"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48951"
                           xFract="0.28480751"
                           y3="3.50989"
                           yFract="0.78256323"
                           z3="7.72778"
                           zFract="0.34843074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78848"
                           xFract="0.78366601"
                           y3="1.27934"
                           yFract="0.28524097"
                           z3="7.79272"
                           zFract="0.3514697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06074"
                           xFract="0.78426218"
                           y3="3.48863"
                           yFract="0.77782311"
                           z3="7.98781"
                           zFract="0.35330724"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26655"
                           xFract="0.59675963"
                           y3="2.0537"
                           yFract="0.45789187"
                           z3="12.91908"
                           zFract="0.59338824"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.7669"
                           xFract="0.90690205"
                           y3="1.87289"
                           yFract="0.41757857"
                           z3="10.4575"
                           zFract="0.47329845"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31576"
                           xFract="0.94882061"
                           y3="4.1916"
                           yFract="0.93455693"
                           z3="8.84248"
                           zFract="0.38880916"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70675"
                           xFract="0.43116565"
                           y3="4.31097"
                           yFract="0.96117161"
                           z3="8.67569"
                           zFract="0.38827405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</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="1.05853"
                           xFract="0.13613033"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.32574"
                           zFract="0.24702177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33715"
                           xFract="0.13566597"
                           y3="2.84681"
                           yFract="0.63472326"
                           z3="5.53723"
                           zFract="0.24957977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65329"
                           xFract="0.6387924"
                           y3="0.60772"
                           yFract="0.13549693"
                           z3="5.52145"
                           zFract="0.24877753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92773"
                           xFract="0.63800971"
                           y3="2.83322"
                           yFract="0.63169324"
                           z3="5.7198"
                           zFract="0.25073541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21212"
                           xFract="0.28399144"
                           y3="1.29365"
                           yFract="0.28843152"
                           z3="7.54182"
                           zFract="0.34705009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48987"
                           xFract="0.28490265"
                           y3="3.50966"
                           yFract="0.78251195"
                           z3="7.72837"
                           zFract="0.3484579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78909"
                           xFract="0.7837173"
                           y3="1.27994"
                           yFract="0.28537475"
                           z3="7.79246"
                           zFract="0.35145468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06038"
                           xFract="0.7841526"
                           y3="3.48899"
                           yFract="0.77790338"
                           z3="7.98656"
                           zFract="0.35324874"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26733"
                           xFract="0.59679381"
                           y3="2.05475"
                           yFract="0.45812598"
                           z3="12.91882"
                           zFract="0.59337198"/>
                     <atom elementType="I"
                           id="a18"
                           x3="5.76793"
                           xFract="0.90719447"
                           y3="1.87205"
                           yFract="0.41739128"
                           z3="10.45703"
                           zFract="0.47327472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31676"
                           xFract="0.94899617"
                           y3="4.19176"
                           yFract="0.93459261"
                           z3="8.8426"
                           zFract="0.38881167"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70696"
                           xFract="0.43118625"
                           y3="4.31115"
                           yFract="0.96121174"
                           z3="8.67561"
                           zFract="0.38826937"/>
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                  <bondArray>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cu16I2">
                     <atomArray count="2 16 2" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1270.5449400000002</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-28.19739344</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-28.18917625</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-28.19465438</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4745</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6649300E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05853"
                        xFract="0.13613033"
                        y3="0.6169"
                        yFract="0.1375437"
                        z3="5.32574"
                        zFract="0.24702177"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33715"
                        xFract="0.13566597"
                        y3="2.84681"
                        yFract="0.63472326"
                        z3="5.53723"
                        zFract="0.24957977"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65329"
                        xFract="0.6387924"
                        y3="0.60772"
                        yFract="0.13549693"
                        z3="5.52145"
                        zFract="0.24877753"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92773"
                        xFract="0.63800971"
                        y3="2.83322"
                        yFract="0.63169324"
                        z3="5.7198"
                        zFract="0.25073541"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21212"
                        xFract="0.28399144"
                        y3="1.29365"
                        yFract="0.28843152"
                        z3="7.54182"
                        zFract="0.34705009"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48987"
                        xFract="0.28490265"
                        y3="3.50966"
                        yFract="0.78251195"
                        z3="7.72837"
                        zFract="0.3484579"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78909"
                        xFract="0.7837173"
                        y3="1.27994"
                        yFract="0.28537475"
                        z3="7.79246"
                        zFract="0.35145468"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06038"
                        xFract="0.7841526"
                        y3="3.48899"
                        yFract="0.77790338"
                        z3="7.98656"
                        zFract="0.35324874"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.26733"
                        xFract="0.59679381"
                        y3="2.05475"
                        yFract="0.45812598"
                        z3="12.91882"
                        zFract="0.59337198"/>
                  <atom elementType="I"
                        id="a18"
                        x3="5.76793"
                        xFract="0.90719447"
                        y3="1.87205"
                        yFract="0.41739128"
                        z3="10.45703"
                        zFract="0.47327472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.31676"
                        xFract="0.94899617"
                        y3="4.19176"
                        yFract="0.93459261"
                        z3="8.8426"
                        zFract="0.38881167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.70696"
                        xFract="0.43118625"
                        y3="4.31115"
                        yFract="0.96121174"
                        z3="8.67561"
                        zFract="0.38826937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cu16I2">
                  <atomArray count="2 16 2" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1270.5449400000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
